Compound Detail

CHEMBL462474

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COc1ccc(/C=C\c2cc(OC)c3ccsc3c2)cc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL462474
Phase	Preclinical
Structure Type	MOL
InChI Key	DPROZTOPRHLDGW-ARJAWSKDSA-N

ST-2899

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

312.4

MW (Da)

4.79

ALogP

HBA

HBD

38.7

PSA (Å²)

0.70

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	9.62	0.0	2
NCI-H460 CHEMBL396	IC50	7.89	7.89	13.0	1
BMEC CHEMBL613880	IC50	7.77	7.77	17.0	1
HT-29 CHEMBL384	IC50	6.58	6.58	260.0	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	=	2.9	nM	8.54	Inhibition of tubulin polymerization	18783207
NCI-H460	IC50	=	13.0	nM	7.89	Cytotoxicity against human H460 cells by sulforhodamine B test	18783207
BMEC	IC50	=	17.0	nM	7.77	Cytotoxicity against BMEC by sulforhodamine B test	18783207
HT-29	IC50	=	260.0	nM	6.58	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