Compound Detail

CHEMBL4128155

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Cc1ccsc1CN(C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)n1cnnc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4128155
Phase	Preclinical
Structure Type	MOL
InChI Key	NJLAAVOCXAJMDJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

415.8

MW (Da)

4.69

ALogP

HBA

HBD

63.0

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
B16-F10 CHEMBL612656	IC50	4.66	4.66	22070.0	1
DU-145 CHEMBL613508	IC50	4.62	4.62	24130.0	1
A549 CHEMBL392	IC50	4.58	4.58	26240.0	1
MDA-MB-231 CHEMBL400	IC50	4.53	4.53	29600.0	1
MCF7 CHEMBL387	IC50	4.52	4.52	30060.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
B16-F10	IC50	=	22070.0	nM	4.66	Cytotoxicity in mouse B16/F10 cells assessed as reduction in cell viability incu...	29657100
DU-145	IC50	=	24130.0	nM	4.62	Cytotoxicity in human DU145 cells assessed as reduction in cell viability incuba...	29657100
A549	IC50	=	26240.0	nM	4.58	Cytotoxicity in human A549 cells assessed as reduction in cell viability incubat...	29657100
MDA-MB-231	IC50	=	29600.0	nM	4.53	Cytotoxicity in human MDA-MB-231 cells assessed as reduction in cell viability i...	29657100
MCF7	IC50	=	30060.0	nM	4.52	Cytotoxicity in human MCF7 cells assessed as reduction in cell viability incubat...	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