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Compound Detail

CHEMBL201490

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COC(=O)c1[nH]c2ccc(Cl)cc2c1Sc1cc(OC)cc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL201490
Phase Preclinical
Structure Type MOL
InChI Key SLDXDWUAXRKFSR-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

377.9
MW (Da)
4.78
ALogP
5
HBA
1
HBD
60.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16ClNO4S
MW 377.85
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.71

Activity Summary

IC50 3 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SCLC
CHEMBL612541
 IC50 7.75 7.75 18.0 1
MCF7
CHEMBL387
 IC50 7.47 7.47 34.0 1
Tubulin
CHEMBL2095182
 IC50 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SCLC IC50 = 18.0 nM 7.75 Inhibition of growth of SCLC cells 16451061
MCF7 IC50 = 34.0 nM 7.47 Inhibition of growth of MCF7 cells 16451061
Tubulin IC50 = 2200.0 nM 5.66 Inhibition of tubulin polymerization 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

Data from ChEMBL 36 via Core Engine