Compound Detail

CHEMBL4449742

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COc1cc(NC(=O)N2CCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4449742
Phase	Preclinical
Structure Type	MOL
InChI Key	WVBBQQUVHYJHLA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

481.9

MW (Da)

4.82

ALogP

HBA

HBD

120.5

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NCI-H2228 CHEMBL1075536	IC50	6.47	6.47	340.0	1
KARPAS-299 CHEMBL2366156	IC50	6.41	6.41	390.0	1
HCC78 CHEMBL4296421	IC50	6.25	6.25	560.0	1
A549 CHEMBL392	IC50	5.94	5.775	1160.0	2
HT-29 CHEMBL384	IC50	5.17	5.17	6770.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NCI-H2228	IC50	=	340.0	nM	6.47	Antiproliferative activity against human NCI-H2228 cells assessed as reduction i...	31492532
KARPAS-299	IC50	=	390.0	nM	6.41	Antiproliferative activity against human KARPAS299 cells assessed as reduction i...	31492532
HCC78	IC50	=	560.0	nM	6.25	Antiproliferative activity against human HCC78 cells assessed as reduction in ce...	31492532
A549	IC50	=	1160.0	nM	5.94	Antiproliferative activity against human A549 cells harbouring EGFR G1202R mutan...	31492532
A549	IC50	=	2450.0	nM	5.61	Antiproliferative activity against human A549 cells assessed as reduction in cel...	31492532
HT-29	IC50	=	6770.0	nM	5.17	Antiproliferative activity against human HT-29 cells assessed as reduction in ce...	31492532

PubMed	DOI	Target Context	# Activities
31492532	10.1016/j.bmc.2019.115051	A549	2
31492532	10.1016/j.bmc.2019.115051	NCI-H2228	1
31492532	10.1016/j.bmc.2019.115051	KARPAS-299	1
31492532	10.1016/j.bmc.2019.115051	HCC78	1
31492532	10.1016/j.bmc.2019.115051	HT-29	1

Data from ChEMBL 36 via Core Engine