Compound Detail

CHEMBL3298848

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CC[C@@]1(OC(=O)CCC(=O)NCCOCCOCCOCCn2cc(CNc3nc(NCCNC(=O)CCC(C)SSc4ccccc4CC(=O)O[C@@H](C(=O)O[C@H]4C[C@@]5(O)[C@@H](OC(=O)c6ccccc6)[C@@H]6[C@]7(OC(C)=O)CCO[C@@H]7C[C@H](O)[C@@]6(C)C(=O)[C@H](OC(=O)C6CC6)C(=C4C)C5(C)C)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)nc(NCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)n3)nn2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3298848
Phase	Preclinical
Structure Type	MOL
InChI Key	DJYVRIFJDVRYKW-ZRZTYZKGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

2389.8

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C117H153N17O31S3
MW	2389.80

Activity Summary

IC50 10 meas. best 8.03

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	8.03	7.855	9.4	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.99	6.9375	10.3	4
L1210 CHEMBL386	IC50	7.86	7.615	13.7	2
MX1 CHEMBL613704	IC50	7.68	7.435	20.8	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	9.4	nM	8.03	Cytotoxicity against human MCF7 cells overexpressing biotin receptor assessed as...	24901491
NON-PROTEIN TARGET	IC50	=	10.3	nM	7.99	Cytotoxicity against mouse ID8 cells overexpressing biotin receptor assessed as ...	24901491
L1210	IC50	=	13.7	nM	7.86	Cytotoxicity against mouse L1210 cells overexpressing folate receptor assessed a...	24901491
MCF7	IC50	=	21.1	nM	7.68	Cytotoxicity against human MCF7 cells overexpressing biotin receptor assessed as...	24901491
MX1	IC50	=	20.8	nM	7.68	Cytotoxicity against human MX1 cells overexpressing biotin receptor assessed as ...	24901491
NON-PROTEIN TARGET	IC50	=	25.6	nM	7.59	Cytotoxicity against mouse ID8 cells overexpressing biotin receptor assessed as ...	24901491
L1210	IC50	=	42.5	nM	7.37	Cytotoxicity against mouse L1210 cells overexpressing folate receptor assessed a...	24901491
MX1	IC50	=	65.1	nM	7.19	Cytotoxicity against human MX1 cells overexpressing biotin receptor assessed as ...	24901491
NON-PROTEIN TARGET	IC50	=	782.0	nM	6.11	Cytotoxicity against human WI38 cells overexpressing biotin receptor assessed as...	24901491
NON-PROTEIN TARGET	IC50	=	868.0	nM	6.06	Cytotoxicity against human WI38 cells overexpressing biotin receptor assessed as...	24901491

Literature References

PubMed	DOI	Target Context	# Activities
24901491	10.1021/jm500631u	NON-PROTEIN TARGET	4
24901491	10.1021/jm500631u	MX1	2
24901491	10.1021/jm500631u	MCF7	2
24901491	10.1021/jm500631u	L1210	2

Data from ChEMBL 36 via Core Engine