Compound Detail

CHEMBL397013

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COC1(c2cc(=O)c3ccc4ccccc4c3o2)C=CC(=O)C=C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL397013
Phase	Preclinical
Structure Type	MOL
InChI Key	URGKDJMNSOOASV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

318.3

MW (Da)

3.48

ALogP

HBA

HBD

56.5

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.22	6.22	600.0	1
MDA-MB-231 CHEMBL400	IC50	5.97	5.97	1070.0	1
MCF7 CHEMBL387	IC50	5.53	5.53	2960.0	1
HepG2 CHEMBL395	IC50	4.84	4.84	14370.0	1
A549 CHEMBL392	IC50	4.55	4.55	28330.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	600.0	nM	6.22	Cytotoxicity against human Hep3B cells after 72 hrs by MTT colorimetric method	17622129
MDA-MB-231	IC50	=	1070.0	nM	5.97	Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT colorimetric met...	17622129
MCF7	IC50	=	2960.0	nM	5.53	Cytotoxicity against human MCF7 cells after 72 hrs by MTT colorimetric method	17622129
HepG2	IC50	=	14370.0	nM	4.84	Cytotoxicity against human HepG2 cells after 72 hrs by MTT colorimetric method	17622129
A549	IC50	=	28330.0	nM	4.55	Cytotoxicity against human A549 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