Compound Detail

CHEMBL1240946

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C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/COc1c(-c2ccc(OC)cc2)oc2cc(O)cc(O)c2c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1240946
Phase	Preclinical
Structure Type	MOL
InChI Key	HXNTXSNZMSSEPW-NPUADACXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

572.7

MW (Da)

8.78

ALogP

HBA

HBD

89.1

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.52

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