Compound Detail

CHEMBL362997

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COc1cc(OC)cc(-c2ccc3cc(O)ccc3c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL362997
Phase	Preclinical
Structure Type	MOL
InChI Key	HYWKEQNSMAOKKU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

280.3

MW (Da)

4.23

ALogP

HBA

HBD

38.7

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-231 CHEMBL400	IC50	5.14	5.14	7200.0	1
HL-60 CHEMBL383	IC50	5.0	5.0	10000.0	1
ATP-dependent translocase ABCB1 CHEMBL4302	IC50	4.8	4.8	16000.0	1
Bcr/Abl fusion protein CHEMBL2096618	IC50	4.38	4.38	42000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-231	IC50	=	7200.0	nM	5.14	Inhibitory concentration required for antiproliferative activity against human M...	16250636
HL-60	IC50	=	10000.0	nM	5.0	Antiproliferative activity against human HL60 cell line	16686543
ATP-dependent translocase ABCB1	IC50	=	16000.0	nM	4.8	Antiproliferative activity against MDR human HL60R cell line	16686543
Bcr/Abl fusion protein	IC50	=	42000.0	nM	4.38	Antiproliferative activity against human K562 cell line expressing Bcr-Abl	16686543

PubMed	DOI	Target Context	# Activities
16686543	10.1021/jm060253o	HL-60	2
16686543	10.1021/jm060253o	ATP-dependent translocase ABCB1	2
16686543	10.1021/jm060253o	Bcr/Abl fusion protein	2
16250636	10.1021/jm050528k	MDA-MB-231	1

Data from ChEMBL 36 via Core Engine