Compound Detail

CHEMBL1242733

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CC(C)=CCC/C(C)=C/COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1C/C=C(\C)CCC=C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1242733
Phase	Preclinical
Structure Type	MOL
InChI Key	IECVUJPVVPCJLO-AIPLHGNWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

526.7

MW (Da)

9.47

ALogP

HBA

HBD

59.7

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	4.52	4.52	30000.0	1
HT-29 CHEMBL384	IC50	4.5	4.5	32000.0	1
A549 CHEMBL392	IC50	4.5	4.5	32000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	30000.0	nM	4.52	Cytotoxicity against human HeLa cells after 72 hrs by XTT assay	20619940
A549	IC50	=	32000.0	nM	4.5	Cytotoxicity against human A549 cells after 72 hrs by XTT assay	20619940
HT-29	IC50	=	32000.0	nM	4.5	Cytotoxicity against human HT-29 cells after 72 hrs by XTT assay	20619940

PubMed	DOI	Target Context	# Activities
20619940	10.1016/j.ejmech.2010.06.025	HeLa	1
20619940	10.1016/j.ejmech.2010.06.025	A549	1
20619940	10.1016/j.ejmech.2010.06.025	HT-29	1

Data from ChEMBL 36 via Core Engine