Compound Detail

CHEMBL396806

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COc1ccc(OC)c(C(=O)/C=C/c2occc2Br)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL396806
Phase	Preclinical
Structure Type	MOL
InChI Key	RTRGANHTFRPONO-GQCTYLIASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

337.2

MW (Da)

3.96

ALogP

HBA

HBD

48.7

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 4.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	4.96	4.96	11000.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.96	4.96	11000.0	1
RAW CHEMBL614631	IC50	4.89	4.89	12800.0	1
A549 CHEMBL392	IC50	4.83	4.83	14900.0	1
HT-29 CHEMBL384	IC50	4.82	4.82	15200.0	1
Neutrophil CHEMBL613710	IC50	4.71	4.71	19700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	11000.0	nM	4.96	Cytotoxicity against human Hep 3B cells by MTT microassay	17320246
MCF7	IC50	=	11000.0	nM	4.96	Cytotoxicity against human MCF7 cells by MTT microassay	17320246
RAW	IC50	=	12800.0	nM	4.89	Inhibition of 1ug/ml LPS-stimulated nitirc oxide accumulation in RAW 264 cells a...	17320246
A549	IC50	=	14900.0	nM	4.83	Cytotoxicity against human A549 cells by MTT microassay	17320246
HT-29	IC50	=	15200.0	nM	4.82	Cytotoxicity against human HT29 cells by MTT microassay	17320246
Neutrophil	IC50	=	19700.0	nM	4.71	Inhibition of 0.3 uM fMLP-stimulated superoxide anion generation in rat neutroph...	17320246

PubMed	DOI	Target Context	# Activities
17320246	10.1016/j.ejmech.2006.12.009	Neutrophil	7
17320246	10.1016/j.ejmech.2006.12.009	Unchecked	4
17320246	10.1016/j.ejmech.2006.12.009	RAW	3
17320246	10.1016/j.ejmech.2006.12.009	A549	1
17320246	10.1016/j.ejmech.2006.12.009	NON-PROTEIN TARGET	1
17320246	10.1016/j.ejmech.2006.12.009	HT-29	1
17320246	10.1016/j.ejmech.2006.12.009	MCF7	1

Data from ChEMBL 36 via Core Engine