Compound Detail

CHEMBL4129534

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Cc1ccsc1CN(C(=O)Nc1cccc(Cl)c1)n1cnnc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4129534
Phase	Preclinical
Structure Type	MOL
InChI Key	DREODKVMBUTWIM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

347.8

MW (Da)

3.67

ALogP

HBA

HBD

63.0

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.69

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DU-145 CHEMBL613508	IC50	4.69	4.69	20410.0	1
A549 CHEMBL392	IC50	4.67	4.67	21420.0	1
MCF7 CHEMBL387	IC50	4.51	4.51	31160.0	1
MDA-MB-231 CHEMBL400	IC50	4.39	4.39	40270.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DU-145	IC50	=	20410.0	nM	4.69	Cytotoxicity in human DU145 cells assessed as reduction in cell viability incuba...	29657100
A549	IC50	=	21420.0	nM	4.67	Cytotoxicity in human A549 cells assessed as reduction in cell viability incubat...	29657100
MCF7	IC50	=	31160.0	nM	4.51	Cytotoxicity in human MCF7 cells assessed as reduction in cell viability incubat...	29657100
MDA-MB-231	IC50	=	40270.0	nM	4.39	Cytotoxicity in human MDA-MB-231 cells assessed as reduction in cell viability i...	29657100

PubMed	DOI	Target Context	# Activities
29657100	10.1016/j.bmcl.2018.03.074	MCF7	1
29657100	10.1016/j.bmcl.2018.03.074	A549	1
29657100	10.1016/j.bmcl.2018.03.074	MDA-MB-231	1
29657100	10.1016/j.bmcl.2018.03.074	DU-145	1
29657100	10.1016/j.bmcl.2018.03.074	B16-F10	1

Data from ChEMBL 36 via Core Engine