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Compound Detail

CHEMBL316750

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COc1ccc(/C(C#N)=C\c2ccc(OC)c(N)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL316750
Phase Preclinical
Structure Type MOL
InChI Key BSLJQCZQUKBZDO-ZROIWOOFSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

280.3
MW (Da)
3.35
ALogP
4
HBA
1
HBD
68.3
PSA (Ų)
0.53
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 C17H16N2O2
MW 280.33
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.69

Activity Summary

IC50 2 meas. best 5.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Colon 26
CHEMBL614466
 IC50 5.84 5.84 1430.0 1
Tubulin
CHEMBL2094134
 IC50 5.05 5.05 9000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Colon 26 IC50 = 1430.0 nM 5.84 Growth inhibition of colon 26 adenocarcinoma cells by 50 %. 9685242
Tubulin IC50 = 9000.0 nM 5.05 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