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

CHEMBL102711

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
COc1cc(/C(C#N)=C\c2ccc(Cl)c(N)c2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL102711
Phase Preclinical
Structure Type MOL
InChI Key IRQPAIWSZFBTMI-MLPAPPSSSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

344.8
MW (Da)
4.01
ALogP
5
HBA
1
HBD
77.5
PSA (Ų)
0.50
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 C18H17ClN2O3
MW 344.80
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.67

Activity Summary

IC50 2 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Colon 26
CHEMBL614466
 IC50 7.24 7.24 58.1 1
Tubulin
CHEMBL2094134
 IC50 5.22 5.22 6000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Colon 26 IC50 = 58.1 nM 7.24 Growth inhibition of colon 26 adenocarcinoma cells by 50 %. 9685242
Tubulin IC50 = 6000.0 nM 5.22 Inhibitory activity against tubulin polymerization 9685242

Literature References

PubMed DOI Target Context # Activities
9685242 10.1021/jm980101w Colon 26 1
9685242 10.1021/jm980101w Tubulin 1

Data from ChEMBL 36 via Core Engine