Compound Detail

CHEMBL4858671

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COc1cc(OC)cc(C(=O)Nc2ccc(C(=O)/C=C/c3nc(C)c(C)nc3C)cc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4858671
Phase	Preclinical
Structure Type	MOL
InChI Key	KTNGIZPOQVYAQB-ZHACJKMWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

431.5

MW (Da)

4.57

ALogP

HBA

HBD

90.4

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	5.2	5.2	6270.0	1
A549 CHEMBL392	IC50	4.99	4.99	10180.0	1
HepG2 CHEMBL395	IC50	4.96	4.96	11000.0	1
MDA-MB-231 CHEMBL400	IC50	4.94	4.94	11550.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	6270.0	nM	5.2	Antiproliferation activity against human MCF-7 cells assessed as reduction in ce...	34186178
A549	IC50	=	10180.0	nM	4.99	Antiproliferation activity against human A549 cells assessed as reduction in cel...	34186178
HepG2	IC50	=	11000.0	nM	4.96	Antiproliferation activity against human HepG2 cells assessed as reduction in ce...	34186178
MDA-MB-231	IC50	=	11550.0	nM	4.94	Antiproliferation activity against human MDA-MB-231 cells assessed as reduction ...	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