Compound Detail

CHEMBL4874793

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COc1cc(-c2n[nH]c3ccc(-c4ccccc4)cc23)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4874793
Phase	Preclinical
Structure Type	MOL
InChI Key	QPIGDTKIMOTMFS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

360.4

MW (Da)

4.92

ALogP

HBA

HBD

56.4

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.61

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	6.61	6.61	245.0	1
B16-F10 CHEMBL612656	IC50	6.41	6.41	394.0	1
A549 CHEMBL392	IC50	6.35	6.35	445.0	1
HeLa CHEMBL399	IC50	6.26	6.26	547.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	245.0	nM	6.61	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	33788562
B16-F10	IC50	=	394.0	nM	6.41	Antiproliferative activity against mouse B16-F10 cells assessed as reduction in ...	33788562
A549	IC50	=	445.0	nM	6.35	Antiproliferative activity against human A549 cells assessed as reduction in cel...	33788562
HeLa	IC50	=	547.0	nM	6.26	Antiproliferative activity against human HeLa 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