Compound Detail

CHEMBL4743390

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1cccc(-c2nnc3n2N=C(c2ccc(OC)c(N)c2)CS3)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4743390
Phase	Preclinical
Structure Type	MOL
InChI Key	CZUUCZLXFDWBCG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

367.4

MW (Da)

2.90

ALogP

HBA

HBD

87.5

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	7.96	7.96	11.0	1
HT-1080 CHEMBL614580	IC50	7.96	7.96	11.0	1
SGC-7901 CHEMBL614909	IC50	7.96	7.96	11.0	1
Tubulin CHEMBL2095182	IC50	5.8	5.8	1600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-1080	IC50	=	11.0	nM	7.96	Cytotoxicity against human HT-1080 cells assessed as reduction in cell viability...	33479639
A549	IC50	=	11.0	nM	7.96	Cytotoxicity against human A549 cells assessed as reduction in cell viability in...	33479639
SGC-7901	IC50	=	11.0	nM	7.96	Cytotoxicity against human SGC-7901 cells assessed as reduction in cell viabilit...	33479639
Tubulin	IC50	=	1600.0	nM	5.8	Inhibition of tubulin polymerization (unknown origin) measured for every 1 min i...	33479639

PubMed	DOI	Target Context	# Activities
33479639	10.1039/c9md00458k	HT-1080	1
33479639	10.1039/c9md00458k	A549	1
33479639	10.1039/c9md00458k	SGC-7901	1
33479639	10.1039/c9md00458k	Tubulin	1

Data from ChEMBL 36 via Core Engine