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Compound Detail

CHEMBL103856

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COc1ccc(/C=C(/C#N)c2cc(OC)c(OC)c(OC)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL103856
Phase Preclinical
Structure Type MOL
InChI Key IHKBGXGPWWAEPU-DHDCSXOGSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

325.4
MW (Da)
3.79
ALogP
5
HBA
0
HBD
60.7
PSA (Ų)
0.60
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 C19H19NO4
MW 325.36
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.50

Activity Summary

IC50 3 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Colon 26
CHEMBL614466
 IC50 7.75 7.75 18.0 1
Tubulin
CHEMBL2094134
 IC50 5.22 5.22 6000.0 1
Tubulin
CHEMBL2095182
 IC50 5.22 5.22 6025.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Colon 26 IC50 = 18.0 nM 7.75 Growth inhibition of colon 26 adenocarcinoma cells by 50 %. 9685242
Tubulin IC50 = 6000.0 nM 5.22 Inhibitory activity against tubulin polymerization 9685242
Tubulin IC50 = 6025.6 nM 5.22 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