Compound Detail

CHEMBL396471

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COC1(c2cc(=O)c3ccccc3o2)C=CC(=O)C=C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL396471
Phase	Preclinical
Structure Type	MOL
InChI Key	YBKSYSRMEXXFMZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

268.3

MW (Da)

2.33

ALogP

HBA

HBD

56.5

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.27

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.27	5.27	5410.0	1
MDA-MB-231 CHEMBL400	IC50	5.26	5.26	5490.0	1
MCF7 CHEMBL387	IC50	5.1	5.1	7990.0	1
HepG2 CHEMBL395	IC50	4.39	4.39	40860.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	5410.0	nM	5.27	Cytotoxicity against human Hep3B cells after 72 hrs by MTT colorimetric method	17622129
MDA-MB-231	IC50	=	5490.0	nM	5.26	Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT colorimetric met...	17622129
MCF7	IC50	=	7990.0	nM	5.1	Cytotoxicity against human MCF7 cells after 72 hrs by MTT colorimetric method	17622129
HepG2	IC50	=	40860.0	nM	4.39	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