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Compound Detail

CHEMBL102949

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COc1ccc(/C=C(/C#N)c2cc(OC)c(OC)c(OC)c2)cc1NC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL102949
Phase Preclinical
Structure Type MOL
InChI Key JCOZFZHDBFUALS-PXNMLYILSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

382.4
MW (Da)
3.74
ALogP
6
HBA
1
HBD
89.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N2O5
MW 382.42
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.68

Activity Summary

IC50 2 meas. best 7.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Colon 26
CHEMBL614466
 IC50 7.74 7.74 18.3 1
Tubulin
CHEMBL2094134
 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 = 18.3 nM 7.74 Growth inhibition of colon 26 adenocarcinoma cells by 50 %. 9685242
Tubulin IC50 = 10000.0 nM 5.0 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