Compound Detail

CHEMBL5289882

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](OC(=O)CCCCn3cc(CNC(=O)CC[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)nn3)CN2C(=O)[C@@H](NC(=O)COCCCOCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5289882
Phase	Preclinical
Structure Type	MOL
InChI Key	QKCCVOVKHXKNCI-NZJPSXCPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1590.3

MW (Da)

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C76H89ClN20O13S2
MW	1590.26

Activity Summary

IC50 7 meas. best 7.75

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
T47D CHEMBL614361	IC50	7.75	7.75	18.0	1
HeLa CHEMBL399	IC50	6.61	6.61	246.0	3
OVCAR-8 CHEMBL612555	IC50	6.53	6.53	297.0	1
NIH3T3 CHEMBL614822	IC50	5.85	5.85	1400.0	1
HK-2 CHEMBL4296428	IC50	5.68	5.68	2100.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
T47D	IC50	=	18.0	nM	7.75	Antiproliferative activity against human T47D cells assessed as reduction in cel...	38160619
HeLa	IC50	=	246.0	nM	6.61	Antiproliferative activity against human HeLa cells	35763424
HeLa	IC50	=	246.0	nM	6.61	Anticancer activity against human HeLa cells assessed as cell growth inhibition	37317568
HeLa	IC50	=	246.0	nM	6.61	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	38160619
OVCAR-8	IC50	=	297.0	nM	6.53	Antiproliferative activity against human OVCAR-8 cells assessed as reduction in ...	38160619
NIH3T3	IC50	=	1400.0	nM	5.85	Antiproliferative activity against mouse 3T3 cells assessed as reduction in cell...	38160619
HK-2	IC50	=	2100.0	nM	5.68	Antiproliferative activity against human HK-2 cells assessed as reduction in cel...	38160619

Literature References

PubMed	DOI	Target Context	# Activities
35763424	10.1021/acs.jmedchem.2c00728	HeLa	1
35763424	10.1021/acs.jmedchem.2c00728	Bromodomain-containing protein 4	1
35763424	10.1021/acs.jmedchem.2c00728	HFF-1	1
37317568	10.1021/acs.jmedchem.3c00302	HeLa	1
37317568	10.1021/acs.jmedchem.3c00302	HFF-1	1
38160619	10.1016/j.ejmech.2023.116096	HeLa	1
38160619	10.1016/j.ejmech.2023.116096	OVCAR-8	1
38160619	10.1016/j.ejmech.2023.116096	T47D	1
38160619	10.1016/j.ejmech.2023.116096	HFF-1	1
38160619	10.1016/j.ejmech.2023.116096	HK-2	1
38160619	10.1016/j.ejmech.2023.116096	NIH3T3	1

Data from ChEMBL 36 via Core Engine