Compound Detail

CHEMBL4866892

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Cc1nc(C)c(/C=C/C(=O)c2ccc(NC(=O)c3ccccc3)cc2)nc1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4866892
Phase	Preclinical
Structure Type	MOL
InChI Key	RGBWXYIBZTZIHA-BUHFOSPRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

371.4

MW (Da)

4.55

ALogP

HBA

HBD

72.0

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	6.0	6.0	990.0	1
HepG2 CHEMBL395	IC50	5.88	5.88	1310.0	1
MDA-MB-231 CHEMBL400	IC50	5.74	5.74	1840.0	1
A549 CHEMBL392	IC50	5.14	5.14	7270.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	990.0	nM	6.0	Antiproliferation activity against human MCF-7 cells assessed as reduction in ce...	34186178
HepG2	IC50	=	1310.0	nM	5.88	Antiproliferation activity against human HepG2 cells assessed as reduction in ce...	34186178
MDA-MB-231	IC50	=	1840.0	nM	5.74	Antiproliferation activity against human MDA-MB-231 cells assessed as reduction ...	34186178
A549	IC50	=	7270.0	nM	5.14	Antiproliferation activity against human A549 cells assessed as reduction in cel...	34186178

PubMed	DOI	Target Context	# Activities
34186178	10.1016/j.bmcl.2021.128230	MDA-MB-231	1
34186178	10.1016/j.bmcl.2021.128230	MCF7	1
34186178	10.1016/j.bmcl.2021.128230	A549	1
34186178	10.1016/j.bmcl.2021.128230	HepG2	1

Data from ChEMBL 36 via Core Engine