Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL372987

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COC(=O)c1[nH]c2ccc(Cl)cc2c1Sc1ccccc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL372987
Phase Preclinical
Structure Type MOL
InChI Key WSBNPQJYQJSVSB-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

347.8
MW (Da)
4.77
ALogP
4
HBA
1
HBD
51.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14ClNO3S
MW 347.82
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.87

Activity Summary

IC50 3 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.89 5.89 1300.0 1
Tubulin
CHEMBL2095182
 IC50 5.38 5.38 4200.0 1
SCLC
CHEMBL612541
 IC50 5.16 5.16 7000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 1300.0 nM 5.89 Inhibition of growth of MCF7 cells 16451061
Tubulin IC50 = 4200.0 nM 5.38 Inhibition of tubulin polymerization 16451061
SCLC IC50 = 7000.0 nM 5.16 Inhibition of growth of SCLC cells 16451061

Literature References

PubMed DOI Target Context # Activities
16451061 10.1021/jm050809s Tubulin 2
16451061 10.1021/jm050809s MCF7 1
16451061 10.1021/jm050809s SCLC 1
27690429 10.1021/acs.jmedchem.6b00718 Indoleamine 2,3-dioxygenase 1 1

Data from ChEMBL 36 via Core Engine