Compound Detail

CHEMBL4854652

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COc1cc(-c2cccc3[nH]c(-c4cn(C)c5ccccc45)nc23)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4854652
Phase	Preclinical
Structure Type	MOL
InChI Key	KCMPMOJWMTVGGE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

413.5

MW (Da)

5.41

ALogP

HBA

HBD

61.3

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	6.75	6.75	176.0	1
B16-F10 CHEMBL612656	IC50	6.2	6.2	631.0	1
HeLa CHEMBL399	IC50	6.01	6.01	981.0	1
A549 CHEMBL392	IC50	6.0	6.0	1008.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	176.0	nM	6.75	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	33788562
B16-F10	IC50	=	631.0	nM	6.2	Antiproliferative activity against mouse B16-F10 cells assessed as reduction in ...	33788562
HeLa	IC50	=	981.0	nM	6.01	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	33788562
A549	IC50	=	1008.0	nM	6.0	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