Compound Detail

CHEMBL4862825

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COc1cc(-c2n[nH]c3ccc(-c4cccc(C#N)c4)cc23)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4862825
Phase	Preclinical
Structure Type	MOL
InChI Key	PULJDKJKSCGXPH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

385.4

MW (Da)

4.79

ALogP

HBA

HBD

80.2

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.98

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	5.98	5.98	1045.0	1
B16-F10 CHEMBL612656	IC50	5.77	5.77	1709.0	1
HeLa CHEMBL399	IC50	5.69	5.69	2037.0	1
MCF7 CHEMBL387	IC50	5.62	5.62	2375.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	1045.0	nM	5.98	Antiproliferative activity against human A549 cells assessed as reduction in cel...	33788562
B16-F10	IC50	=	1709.0	nM	5.77	Antiproliferative activity against mouse B16-F10 cells assessed as reduction in ...	33788562
HeLa	IC50	=	2037.0	nM	5.69	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	33788562
MCF7	IC50	=	2375.0	nM	5.62	Antiproliferative activity against human MCF7 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