Compound Detail

CHEMBL245016

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O=C1C=CC(O)(c2cc(=O)c3ccccc3o2)C=C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL245016
Phase	Preclinical
Structure Type	MOL
InChI Key	LPFCDUBIZJHXMQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

254.2

MW (Da)

1.68

ALogP

HBA

HBD

67.5

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-231 CHEMBL400	IC50	6.15	6.15	710.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.9	5.9	1260.0	1
MCF7 CHEMBL387	IC50	5.76	5.76	1730.0	1
A549 CHEMBL392	IC50	5.28	5.28	5240.0	1
HepG2 CHEMBL395	IC50	5.17	5.17	6730.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-231	IC50	=	710.0	nM	6.15	Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT colorimetric met...	17622129
NON-PROTEIN TARGET	IC50	=	1260.0	nM	5.9	Cytotoxicity against human Hep3B cells after 72 hrs by MTT colorimetric method	17622129
MCF7	IC50	=	1730.0	nM	5.76	Cytotoxicity against human MCF7 cells after 72 hrs by MTT colorimetric method	17622129
A549	IC50	=	5240.0	nM	5.28	Cytotoxicity against human A549 cells after 72 hrs by MTT colorimetric method	17622129
HepG2	IC50	=	6730.0	nM	5.17	Cytotoxicity against human HepG2 cells after 72 hrs by MTT colorimetric method	17622129

PubMed	DOI	Target Context	# Activities
17622129	10.1021/jm070363a	HepG2	1
17622129	10.1021/jm070363a	NON-PROTEIN TARGET	1
17622129	10.1021/jm070363a	MDA-MB-231	1
17622129	10.1021/jm070363a	MCF7	1
17622129	10.1021/jm070363a	A549	1

Data from ChEMBL 36 via Core Engine