Compound Detail

CHEMBL511529

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COc1ccc(/C=C\c2cc(OC)c3ccoc3c2)cc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL511529
Phase	Preclinical
Structure Type	MOL
InChI Key	WKTSRPYICDVYET-ARJAWSKDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

296.3

MW (Da)

4.33

ALogP

HBA

HBD

51.8

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 10.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	10.7	9.495	0.0	2
NCI-H460 CHEMBL396	IC50	7.72	7.72	19.0	1
BMEC CHEMBL613880	IC50	7.46	7.46	35.0	1
HT-29 CHEMBL384	IC50	6.38	6.38	420.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	0.02	nM	10.7	Displacement of [3H]colchicine from tubulin by scintillation proximity assay	18783207
Unchecked	IC50	=	5.1	nM	8.29	Inhibition of tubulin polymerization	18783207
NCI-H460	IC50	=	19.0	nM	7.72	Cytotoxicity against human H460 cells by sulforhodamine B test	18783207
BMEC	IC50	=	35.0	nM	7.46	Cytotoxicity against BMEC by sulforhodamine B test	18783207
HT-29	IC50	=	420.0	nM	6.38	Cytotoxicity against human HT29 cells by sulforhodamine B test	18783207

PubMed	DOI	Target Context	# Activities
18783207	10.1021/jm8005004	Unchecked	2
18783207	10.1021/jm8005004	BMEC	1
18783207	10.1021/jm8005004	HT-29	1
18783207	10.1021/jm8005004	NCI-H460	1

Data from ChEMBL 36 via Core Engine