Compound Detail

CHEMBL4876300

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COc1ccc(-c2ccc3[nH]nc(-c4cc(OC)c(OC)c(OC)c4)c3c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4876300
Phase	Preclinical
Structure Type	MOL
InChI Key	VJKMOYBLTUOJLF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

390.4

MW (Da)

4.93

ALogP

HBA

HBD

65.6

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	7.43	7.43	37.0	1
HeLa CHEMBL399	IC50	6.88	6.88	132.4	1
B16-F10 CHEMBL612656	IC50	6.79	6.79	161.4	1
A549 CHEMBL392	IC50	6.72	6.72	191.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	37.0	nM	7.43	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	33788562
HeLa	IC50	=	132.4	nM	6.88	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	33788562
B16-F10	IC50	=	161.4	nM	6.79	Antiproliferative activity against mouse B16-F10 cells assessed as reduction in ...	33788562
A549	IC50	=	191.0	nM	6.72	Antiproliferative activity against human A549 cells assessed as reduction in cel...	33788562

PubMed	DOI	Target Context	# Activities
33788562	10.1021/acs.jmedchem.0c01837	MCF7	1
33788562	10.1021/acs.jmedchem.0c01837	A549	1
33788562	10.1021/acs.jmedchem.0c01837	HeLa	1
33788562	10.1021/acs.jmedchem.0c01837	B16-F10	1

Data from ChEMBL 36 via Core Engine