Compound Detail

CHEMBL4452164

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COc1cc(NC(=O)NC2CCCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4452164
Phase	Preclinical
Structure Type	MOL
InChI Key	VJZLOYMVXRSLAJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

510.0

MW (Da)

5.65

ALogP

HBA

HBD

129.3

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NCI-H2228 CHEMBL1075536	IC50	6.33	6.33	470.0	1
HCC78 CHEMBL4296421	IC50	6.21	6.21	610.0	1
A549 CHEMBL392	IC50	6.13	6.13	740.0	1
KARPAS-299 CHEMBL2366156	IC50	6.08	6.08	840.0	1
HT-29 CHEMBL384	IC50	5.18	5.18	6570.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NCI-H2228	IC50	=	470.0	nM	6.33	Antiproliferative activity against human NCI-H2228 cells assessed as reduction i...	31492532
HCC78	IC50	=	610.0	nM	6.21	Antiproliferative activity against human HCC78 cells assessed as reduction in ce...	31492532
A549	IC50	=	740.0	nM	6.13	Antiproliferative activity against human A549 cells harbouring EGFR G1202R mutan...	31492532
KARPAS-299	IC50	=	840.0	nM	6.08	Antiproliferative activity against human KARPAS299 cells assessed as reduction i...	31492532
HT-29	IC50	=	6570.0	nM	5.18	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