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Chemical substance (11,845) Bioassay (10,318) Profiling (2,956)

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전체 선택	Structure	Prefix	BioProject	BioProject 명	BioProject 설명	화합물코드	DB type	화합물 ID	화합물 명	inChI	InChiKey	SMILES	구조 파일	Molecular Formula	CD_FOMULA	CD_FOMULA_free	분자량	CD_MW	CD_MW_free	LogP	염 정보	출처	합성 방법	참고문헌	출처 설명	순도 측정 여부	순도(%)	순도측정법	수소 핵자기 공명 스펙트럼 분석 여부	수소 핵자기 공명 스펙트럼 파일	탄소 핵자기 공명 스펙트럼 분석 여부	탄소 핵자기 공명 스펙트럼 파일	질량분석 여부	질량 분석 스펙트럼 파일	결정구조 분석 여부	결정 구조 파일	용해도 측정 여부	용해도 파일	용매 온도	기타 파일	공개날짜
전체 선택	선택		KCS10617904	KAP242324	AI-driven drug discovery	The ultimate goal of this project is to develop an AI-based drug discovery platform that integrates modules for drug target identification, mechanism-of-action (MoA) prediction, hit and lead compound design, efficacy and off-target prediction, and ADME and toxicity evaluation. The platform will be continuously refined and validated, and ultimately utilized to generate innovative drug candidates with global competitiveness.	19a	CAS	2940247-68-5		InChI=1S/C22H22Cl2N4O2S/c23-16-9-14(10-17(24)11-16)13-30-22(29)28-7-5-19(6-8-28)27-18-3-1-15(2-4-18)20-12-26-21(25)31-20/h1-4,9-12,19,27H,5-8,13H2,(H2,25,26)		ClC1=CC(Cl)=CC(COC(N2CCC(NC3=CC=C(C4=CN=C(N)S4)C=C3)CC2)=O)=C1		C22H22Cl2N4O2S		C22H22Cl2N4O2S	476.1	0	C22H22Cl2N4O2S	0		합성	합성법2.docx 합성법1.pdf	doi.org/10.1016/j.bioorg.2025.108426		Yes	95	LC	No		No		No		No		No		0		2026-03-10
선택		KCS10617905	KAP242324	AI-driven drug discovery	The ultimate goal of this project is to develop an AI-based drug discovery platform that integrates modules for drug target identification, mechanism-of-action (MoA) prediction, hit and lead compound design, efficacy and off-target prediction, and ADME and toxicity evaluation. The platform will be continuously refined and validated, and ultimately utilized to generate innovative drug candidates with global competitiveness.	19b	CAS	2940247-69-6		InChI=1S/C22H22Cl2N4O2S/c23-16-8-14(9-17(24)11-16)13-30-22(29)28-6-4-18(5-7-28)27-19-3-1-2-15(10-19)20-12-26-21(25)31-20/h1-3,8-12,18,27H,4-7,13H2,(H2,25,26)		ClC1=CC(Cl)=CC(COC(N2CCC(NC3=CC(C4=CN=C(N)S4)=CC=C3)CC2)=O)=C1		C22H22Cl2N4O2S		C22H22Cl2N4O2S	476.1	0	C22H22Cl2N4O2S	0		합성	합성법1.pdf	doi.org/10.1016/j.bioorg.2025.108426		Yes	95	LC	No		No		No		No		No		0		2026-03-12
선택		KCS10617906	KAP242324	AI-driven drug discovery	The ultimate goal of this project is to develop an AI-based drug discovery platform that integrates modules for drug target identification, mechanism-of-action (MoA) prediction, hit and lead compound design, efficacy and off-target prediction, and ADME and toxicity evaluation. The platform will be continuously refined and validated, and ultimately utilized to generate innovative drug candidates with global competitiveness.	19e	CAS	2940247-72-1		InChI=1S/C22H22Cl2N4O2/c23-17-9-15(10-18(24)11-17)13-30-22(29)28-7-5-20(6-8-28)27-19-3-1-16(2-4-19)21-12-25-14-26-21/h1-4,9-12,14,20,27H,5-8,13H2,(H,25,26)		ClC1=CC(Cl)=CC(COC(N2CCC(NC3=CC=C(C4=CN=CN4)C=C3)CC2)=O)=C1		C22H22Cl2N4O2		C22H22Cl2N4O2	444.1	0	C22H22Cl2N4O2	0		합성	합성법1.pdf	doi.org/10.1016/j.bioorg.2025.108426		Yes	95	LC	No		No		No		No		No		0		2026-03-12
선택		KCS10617907	KAP242324	AI-driven drug discovery	The ultimate goal of this project is to develop an AI-based drug discovery platform that integrates modules for drug target identification, mechanism-of-action (MoA) prediction, hit and lead compound design, efficacy and off-target prediction, and ADME and toxicity evaluation. The platform will be continuously refined and validated, and ultimately utilized to generate innovative drug candidates with global competitiveness.	19f	CAS	2940247-73-2		InChI=1S/C22H22Cl2N4O2/c23-17-8-15(9-18(24)11-17)13-30-22(29)28-6-4-19(5-7-28)27-20-3-1-2-16(10-20)21-12-25-14-26-21/h1-3,8-12,14,19,27H,4-7,13H2,(H,25,26)		ClC1=CC(Cl)=CC(COC(N2CCC(NC3=CC(C4=CN=CN4)=CC=C3)CC2)=O)=C1		C22H22Cl2N4O2		C22H22Cl2N4O2	444.1	0	C22H22Cl2N4O2	0		합성	합성법1.pdf	doi.org/10.1016/j.bioorg.2025.108426		Yes	95	LC	No		No		No		No		No		0		2026-03-12
선택		KCS10617908	KAP242324	AI-driven drug discovery	The ultimate goal of this project is to develop an AI-based drug discovery platform that integrates modules for drug target identification, mechanism-of-action (MoA) prediction, hit and lead compound design, efficacy and off-target prediction, and ADME and toxicity evaluation. The platform will be continuously refined and validated, and ultimately utilized to generate innovative drug candidates with global competitiveness.	19g	CAS	2940247-74-3		InChI=1S/C23H24Cl2N4O2/c1-15-26-13-22(27-15)17-2-4-20(5-3-17)28-21-6-8-29(9-7-21)23(30)31-14-16-10-18(24)12-19(25)11-16/h2-5,10-13,21,28H,6-9,14H2,1H3,(H,26,27)		ClC1=CC(Cl)=CC(COC(N2CCC(NC3=CC=C(C4=CN=C(C)N4)C=C3)CC2)=O)=C1		C23H24Cl2N4O2		C23H24Cl2N4O2	458.1	0	C23H24Cl2N4O2	0		합성	합성법1.pdf	doi.org/10.1016/j.bioorg.2025.108426		Yes	95	LC	No		No		No		No		No		0		2026-03-12
선택		KCS10617909	KAP242324	AI-driven drug discovery	The ultimate goal of this project is to develop an AI-based drug discovery platform that integrates modules for drug target identification, mechanism-of-action (MoA) prediction, hit and lead compound design, efficacy and off-target prediction, and ADME and toxicity evaluation. The platform will be continuously refined and validated, and ultimately utilized to generate innovative drug candidates with global competitiveness.	19i	CAS	2940247-76-5		InChI=1S/C23H24Cl2N4O2/c1-15-22(27-14-26-15)17-2-4-20(5-3-17)28-21-6-8-29(9-7-21)23(30)31-13-16-10-18(24)12-19(25)11-16/h2-5,10-12,14,21,28H,6-9,13H2,1H3,(H,26,27)		ClC1=CC(Cl)=CC(COC(N2CCC(NC3=CC=C(C4=C(C)N=CN4)C=C3)CC2)=O)=C1		C23H24Cl2N4O2		C23H24Cl2N4O2	458.1	0	C23H24Cl2N4O2	0		합성	합성법1.pdf	doi.org/10.1016/j.bioorg.2025.108426		Yes	95	LC	No		No		No		No		No		0		2026-03-12
선택		KCS10617910	KAP242324	AI-driven drug discovery	The ultimate goal of this project is to develop an AI-based drug discovery platform that integrates modules for drug target identification, mechanism-of-action (MoA) prediction, hit and lead compound design, efficacy and off-target prediction, and ADME and toxicity evaluation. The platform will be continuously refined and validated, and ultimately utilized to generate innovative drug candidates with global competitiveness.	19j	CAS	2940247-77-6		InChI=1S/C23H24Cl2N4O2/c1-15-22(27-14-26-15)17-3-2-4-21(11-17)28-20-5-7-29(8-6-20)23(30)31-13-16-9-18(24)12-19(25)10-16/h2-4,9-12,14,20,28H,5-8,13H2,1H3,(H,26,27)		ClC1=CC(Cl)=CC(COC(N2CCC(NC3=CC(C4=C(C)N=CN4)=CC=C3)CC2)=O)=C1		C23H24Cl2N4O2		C23H24Cl2N4O2	458.1	0	C23H24Cl2N4O2	0		합성	합성법1.pdf	doi.org/10.1016/j.bioorg.2025.108426		Yes	95	LC	No		No		No		No		No		0		2026-03-12
선택		KCS10617911	KAP242324	AI-driven drug discovery	The ultimate goal of this project is to develop an AI-based drug discovery platform that integrates modules for drug target identification, mechanism-of-action (MoA) prediction, hit and lead compound design, efficacy and off-target prediction, and ADME and toxicity evaluation. The platform will be continuously refined and validated, and ultimately utilized to generate innovative drug candidates with global competitiveness.	19l	CAS	2940247-79-8		InChI=1S/C23H23Cl2N3O3/c1-15-26-13-22(31-15)17-3-2-4-21(11-17)27-20-5-7-28(8-6-20)23(29)30-14-16-9-18(24)12-19(25)10-16/h2-4,9-13,20,27H,5-8,14H2,1H3		ClC1=CC(Cl)=CC(COC(N2CCC(NC3=CC(C4=NNC(O4)=O)=CC=C3)CC2)=O)=C1		C23H23Cl2N3O3		C21H20Cl2N4O4	459.1	0	C21H20Cl2N4O4	0		합성	합성법1.pdf	doi.org/10.1016/j.bioorg.2025.108426		Yes	95	LC	No		No		No		No		No		0		2026-03-12
선택		KCS10617912	KAP242324	AI-driven drug discovery	The ultimate goal of this project is to develop an AI-based drug discovery platform that integrates modules for drug target identification, mechanism-of-action (MoA) prediction, hit and lead compound design, efficacy and off-target prediction, and ADME and toxicity evaluation. The platform will be continuously refined and validated, and ultimately utilized to generate innovative drug candidates with global competitiveness.	19m	CAS	2940247-80-1		InChI=1S/C21H21Cl2N5O2/c22-16-8-14(9-17(23)11-16)13-30-21(29)28-6-4-18(5-7-28)25-19-3-1-2-15(10-19)20-12-24-27-26-20/h1-3,8-12,18,25H,4-7,13H2,(H,24,26,27)		CC1=NC=C(O1)C2=CC=CC(NC(CC3)CCN3C(OCC4=CC(Cl)=CC(Cl)=C4)=O)=C2		C21H21Cl2N5O2		C23H23Cl2N3O3	445.1	0	C23H23Cl2N3O3	0		합성	합성법1.pdf	doi.org/10.1016/j.bioorg.2025.108426		Yes	95	LC	No		No		No		No		No		0		2026-03-12
선택		KCS10617913	KAP242324	AI-driven drug discovery	The ultimate goal of this project is to develop an AI-based drug discovery platform that integrates modules for drug target identification, mechanism-of-action (MoA) prediction, hit and lead compound design, efficacy and off-target prediction, and ADME and toxicity evaluation. The platform will be continuously refined and validated, and ultimately utilized to generate innovative drug candidates with global competitiveness.	19n	CAS	2940248-04-2		InChI=1S/C23H24Cl2N4O2/c24-19-8-17(9-20(25)11-19)14-31-23(30)29-6-4-16(5-7-29)12-27-21-3-1-2-18(10-21)22-13-26-15-28-22/h1-3,8-11,13,15-16,27H,4-7,12,14H2,(H,26,28)		O=C(OCC1=CC(Cl)=CC(Cl)=C1)N2CCC(CC2)CNC3=CC=CC(C4=CN=CN4)=C3		C23H24Cl2N4O2		C23H24Cl2N4O2	458.1	0	C23H24Cl2N4O2	0		합성	합성법1.pdf	doi.org/10.1016/j.bioorg.2025.108426		Yes	95	LC	No		No		No		No		No		0		2026-03-12
선택		KCS10617914	KAP242324	AI-driven drug discovery	The ultimate goal of this project is to develop an AI-based drug discovery platform that integrates modules for drug target identification, mechanism-of-action (MoA) prediction, hit and lead compound design, efficacy and off-target prediction, and ADME and toxicity evaluation. The platform will be continuously refined and validated, and ultimately utilized to generate innovative drug candidates with global competitiveness.	27a	CAS	2940248-11-1		InChI=1S/C18H19Cl2N7O3/c19-13-5-11(6-14(20)7-13)10-29-18(28)27-3-1-12(2-4-27)16-24-25-17(30-16)21-8-15-9-22-26-23-15/h5-7,9,12H,1-4,8,10H2,(H,21,25)(H,22,23,26)		ClC1=CC(Cl)=CC(COC(N2CCC(C3=NN=C(NCC4=CN=NN4)O3)CC2)=O)=C1		C18H19Cl2N7O3		C18H19Cl2N7O3	451.1	0	C18H19Cl2N7O3	0		합성	합성법1.pdf	doi.org/10.1016/j.bioorg.2025.108426		Yes	95	LC	No		No		No		No		No		0		2026-03-12
선택		KCS10617915	KAP242324	AI-driven drug discovery	The ultimate goal of this project is to develop an AI-based drug discovery platform that integrates modules for drug target identification, mechanism-of-action (MoA) prediction, hit and lead compound design, efficacy and off-target prediction, and ADME and toxicity evaluation. The platform will be continuously refined and validated, and ultimately utilized to generate innovative drug candidates with global competitiveness.	27b	CAS	2940248-12-2		InChI=1S/C18H19Br2N7O3/c19-13-5-11(6-14(20)7-13)10-29-18(28)27-3-1-12(2-4-27)16-24-25-17(30-16)21-8-15-9-22-26-23-15/h5-7,9,12H,1-4,8,10H2,(H,21,25)(H,22,23,26)		O=C(OCC1=CC(Br)=CC(Br)=C1)N2CCC(C3=NN=C(NCC4=CN=NN4)O3)CC2		C18H19Br2N7O3		C18H19Br2N7O3	539	0	C18H19Br2N7O3	0		합성	합성법1.pdf	doi.org/10.1016/j.bioorg.2025.108426		Yes	95	LC	No		No		No		No		No		0		2026-03-12
선택		KCS10617916	KAP242324	AI-driven drug discovery	The ultimate goal of this project is to develop an AI-based drug discovery platform that integrates modules for drug target identification, mechanism-of-action (MoA) prediction, hit and lead compound design, efficacy and off-target prediction, and ADME and toxicity evaluation. The platform will be continuously refined and validated, and ultimately utilized to generate innovative drug candidates with global competitiveness.	27c	CAS	2940248-13-3		InChI=1S/C20H19F6N7O3/c21-19(22,23)13-5-11(6-14(7-13)20(24,25)26)10-35-18(34)33-3-1-12(2-4-33)16-30-31-17(36-16)27-8-15-9-28-32-29-15/h5-7,9,12H,1-4,8,10H2,(H,27,31)(H,28,29,32)		O=C(OCC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)N2CCC(C3=NN=C(NCC4=CN=NN4)O3)CC2		C20H19F6N7O3		C20H19F6N7O3	519.2	0	C20H19F6N7O3	0		합성	합성법1.pdf	doi.org/10.1016/j.bioorg.2025.108426		Yes	95	LC	No		No		No		No		No		0		2026-03-12
선택		KCS10617917	KAP242324	AI-driven drug discovery	The ultimate goal of this project is to develop an AI-based drug discovery platform that integrates modules for drug target identification, mechanism-of-action (MoA) prediction, hit and lead compound design, efficacy and off-target prediction, and ADME and toxicity evaluation. The platform will be continuously refined and validated, and ultimately utilized to generate innovative drug candidates with global competitiveness.	27d	CAS	2940248-14-4		InChI=1S/C20H25N7O3/c1-13-7-14(2)9-15(8-13)12-29-20(28)27-5-3-16(4-6-27)18-24-25-19(30-18)21-10-17-11-22-26-23-17/h7-9,11,16H,3-6,10,12H2,1-2H3,(H,21,25)(H,22,23,26)		O=C(OCC1=CC(C)=CC(C)=C1)N2CCC(C3=NN=C(NCC4=CN=NN4)O3)CC2		C20H25N7O3		C20H25N7O3	411.2	0	C20H25N7O3	0		합성	합성법1.pdf	doi.org/10.1016/j.bioorg.2025.108426		Yes	95	LC	No		No		No		No		No		0		2026-03-12
선택		KCS10617918	KAP242324	AI-driven drug discovery	The ultimate goal of this project is to develop an AI-based drug discovery platform that integrates modules for drug target identification, mechanism-of-action (MoA) prediction, hit and lead compound design, efficacy and off-target prediction, and ADME and toxicity evaluation. The platform will be continuously refined and validated, and ultimately utilized to generate innovative drug candidates with global competitiveness.	27e	CAS	2940248-15-5		InChI=1S/C20H25N7O5/c1-29-16-7-13(8-17(9-16)30-2)12-31-20(28)27-5-3-14(4-6-27)18-24-25-19(32-18)21-10-15-11-22-26-23-15/h7-9,11,14H,3-6,10,12H2,1-2H3,(H,21,25)(H,22,23,26)		O=C(OCC1=CC(OC)=CC(OC)=C1)N2CCC(C3=NN=C(NCC4=CN=NN4)O3)CC2		C20H25N7O5		C20H25N7O5	443.2	0	C20H25N7O5	0		합성	합성법1.pdf	doi.org/10.1016/j.bioorg.2025.108426		Yes	95	LC	No		No		No		No		No		0		2026-03-12
선택		KCS10617919	KAP242324	AI-driven drug discovery	The ultimate goal of this project is to develop an AI-based drug discovery platform that integrates modules for drug target identification, mechanism-of-action (MoA) prediction, hit and lead compound design, efficacy and off-target prediction, and ADME and toxicity evaluation. The platform will be continuously refined and validated, and ultimately utilized to generate innovative drug candidates with global competitiveness.	27f	CAS	2940248-16-6		InChI=1S/C18H19F2N7O3/c19-13-5-11(6-14(20)7-13)10-29-18(28)27-3-1-12(2-4-27)16-24-25-17(30-16)21-8-15-9-22-26-23-15/h5-7,9,12H,1-4,8,10H2,(H,21,25)(H,22,23,26)		O=C(OCC1=CC(F)=CC(F)=C1)N2CCC(C3=NN=C(NCC4=CN=NN4)O3)CC2		C18H19F2N7O		C18H19F2N7O3	419.2	0	C18H19F2N7O3	0		합성	합성법1.pdf	doi.org/10.1016/j.bioorg.2025.108426		Yes	95	LC	No		No		No		No		No		0		2026-03-12
선택		KCS10617920	KAP242324	AI-driven drug discovery	The ultimate goal of this project is to develop an AI-based drug discovery platform that integrates modules for drug target identification, mechanism-of-action (MoA) prediction, hit and lead compound design, efficacy and off-target prediction, and ADME and toxicity evaluation. The platform will be continuously refined and validated, and ultimately utilized to generate innovative drug candidates with global competitiveness.	27g	CAS	2940248-17-7		InChI=1S/C19H22BrN7O3/c1-12-6-13(8-15(20)7-12)11-29-19(28)27-4-2-14(3-5-27)17-24-25-18(30-17)21-9-16-10-22-26-23-16/h6-8,10,14H,2-5,9,11H2,1H3,(H,21,25)(H,22,23,26)		O=C(OCC1=CC(Br)=CC(C)=C1)N2CCC(C3=NN=C(NCC4=CN=NN4)O3)CC2		C19H22BrN7O3		C19H22BrN7O3	475.1	0	C19H22BrN7O3	0		합성	합성법1.pdf	doi.org/10.1016/j.bioorg.2025.108426		Yes	95	LC	No		No		No		No		No		0		2026-03-12
선택		KCS10617921	KAP242324	AI-driven drug discovery	The ultimate goal of this project is to develop an AI-based drug discovery platform that integrates modules for drug target identification, mechanism-of-action (MoA) prediction, hit and lead compound design, efficacy and off-target prediction, and ADME and toxicity evaluation. The platform will be continuously refined and validated, and ultimately utilized to generate innovative drug candidates with global competitiveness.	27h	CAS	2940248-18-8		InChI=1S/C18H19BrClN7O3/c19-13-5-11(6-14(20)7-13)10-29-18(28)27-3-1-12(2-4-27)16-24-25-17(30-16)21-8-15-9-22-26-23-15/h5-7,9,12H,1-4,8,10H2,(H,21,25)(H,22,23,26)		O=C(OCC1=CC(Br)=CC(Cl)=C1)N2CCC(C3=NN=C(NCC4=CN=NN4)O3)CC2		C18H19BrClN7O3		C18H19BrClN7O3	495	0	C18H19BrClN7O3	0		합성	합성법1.pdf	doi.org/10.1016/j.bioorg.2025.108426		Yes	95	LC	No		No		No		No		No		0		2026-03-12
선택		KCS10617922	KAP242324	AI-driven drug discovery	The ultimate goal of this project is to develop an AI-based drug discovery platform that integrates modules for drug target identification, mechanism-of-action (MoA) prediction, hit and lead compound design, efficacy and off-target prediction, and ADME and toxicity evaluation. The platform will be continuously refined and validated, and ultimately utilized to generate innovative drug candidates with global competitiveness.	27i	CAS	2940248-19-9		InChI=1S/C18H19ClFN7O3/c19-13-5-11(6-14(20)7-13)10-29-18(28)27-3-1-12(2-4-27)16-24-25-17(30-16)21-8-15-9-22-26-23-15/h5-7,9,12H,1-4,8,10H2,(H,21,25)(H,22,23,26)		O=C(OCC1=CC(Cl)=CC(F)=C1)N2CCC(C3=NN=C(NCC4=CN=NN4)O3)CC2		C18H19ClFN7O3		C18H19ClFN7O3	435.1	0	C18H19ClFN7O3	0		합성	합성법1.pdf	doi.org/10.1016/j.bioorg.2025.108426		Yes	95	LC	No		No		No		No		No		0		2026-03-12
선택		KCS10617923	KAP242324	AI-driven drug discovery	The ultimate goal of this project is to develop an AI-based drug discovery platform that integrates modules for drug target identification, mechanism-of-action (MoA) prediction, hit and lead compound design, efficacy and off-target prediction, and ADME and toxicity evaluation. The platform will be continuously refined and validated, and ultimately utilized to generate innovative drug candidates with global competitiveness.	27j	CAS	2940248-20-2		InChI=1S/C18H19Cl2N7O3/c19-13-1-2-15(20)12(7-13)10-29-18(28)27-5-3-11(4-6-27)16-24-25-17(30-16)21-8-14-9-22-26-23-14/h1-2,7,9,11H,3-6,8,10H2,(H,21,25)(H,22,23,26)		O=C(OCC1=CC(Cl)=CC=C1Cl)N2CCC(C3=NN=C(NCC4=CN=NN4)O3)CC2		C18H19Cl2N7O3		C18H19Cl2N7O3	451.1	0	C18H19Cl2N7O3	0		합성	합성법1.pdf	doi.org/10.1016/j.bioorg.2025.108426		Yes	95	LC	No		No		No		No		No		0		2026-03-12

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