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Compound Detail

CHEMBL422246

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

Basic Information

ChEMBL ID CHEMBL422246
Phase Preclinical
Structure Type MOL
InChI Key CSDJYYGMLGYZMU-PLNGDYQASA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

319.8
MW (Da)
4.12
ALogP
4
HBA
1
HBD
53.7
PSA (Ų)
0.67
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 C17H18ClNO3
MW 319.79
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.02

Activity Summary

IC50 3 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Colon 26
CHEMBL614466
 IC50 7.16 7.16 68.9 1
Tubulin
CHEMBL2094134
 IC50 5.52 5.52 3000.0 1
Tubulin
CHEMBL2095182
 IC50 5.52 5.52 3019.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Colon 26 IC50 = 68.9 nM 7.16 Growth inhibition of colon 26 adenocarcinoma cells by 50 %. 9685242
Tubulin IC50 = 3000.0 nM 5.52 Inhibitory activity against tubulin polymerization 9685242
Tubulin IC50 = 3019.95 nM 5.52 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