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Compound Detail

CHEMBL103582

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COc1ccc(/C=C(/C#N)c2cc(OC)c(OC)c(OC)c2)cc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL103582
Phase Preclinical
Structure Type MOL
InChI Key NBGTZBKNZLIMFN-AUWJEWJLSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
3.37
ALogP
6
HBA
1
HBD
86.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20N2O4
MW 340.38
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.33

Activity Summary

IC50 3 meas. best 8.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Colon 26
CHEMBL614466
 IC50 8.23 8.23 5.9 1
Tubulin
CHEMBL2094134
 IC50 5.0 5.0 10000.0 1
Tubulin
CHEMBL2095182
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Colon 26 IC50 = 5.9 nM 8.23 Growth inhibition of colon 26 adenocarcinoma cells by 50 %. 9685242
Tubulin IC50 = 10000.0 nM 5.0 Inhibitory activity against tubulin polymerization 9685242
Tubulin IC50 = 10000.0 nM 5.0 Inhibition of tubulin polymerization in Homo sapiens (human) solid tumor cells -

Literature References

PubMed DOI Target Context # Activities
9685242 10.1021/jm980101w Colon 26 1
9685242 10.1021/jm980101w Tubulin 1
- 10.1007/s00044-012-0327-0 Tubulin 1

Data from ChEMBL 36 via Core Engine