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Compound Detail

CHEMBL103288

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COc1ccc(/C=C(/C#N)c2ccccc2)cc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL103288
Phase Preclinical
Structure Type MOL
InChI Key UYVUHNLOAZHOPQ-ZROIWOOFSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

250.3
MW (Da)
3.34
ALogP
3
HBA
1
HBD
59.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H14N2O
MW 250.30
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.71

Activity Summary

IC50 2 meas. best 7.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Colon 26
CHEMBL614466
 IC50 7.44 7.44 36.0 1
Tubulin
CHEMBL2094134
 IC50 5.1 5.1 8000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Colon 26 IC50 = 36.0 nM 7.44 Growth inhibition of colon 26 adenocarcinoma cells by 50 %. 9685242
Tubulin IC50 = 8000.0 nM 5.1 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