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Compound Detail

CHEMBL441739

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COc1ccc(/C=C(/C#N)c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL441739
Phase Preclinical
Structure Type MOL
InChI Key YXZXPVVACNDDOT-AUWJEWJLSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
3.69
ALogP
7
HBA
0
HBD
103.8
PSA (Ų)
0.32
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 C19H18N2O6
MW 370.36
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.80

Activity Summary

IC50 2 meas. best 6.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Colon 26
CHEMBL614466
 IC50 6.87 6.87 135.0 1
Tubulin
CHEMBL2094134
 IC50 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Colon 26 IC50 = 135.0 nM 6.87 Growth inhibition of colon 26 adenocarcinoma cells by 50 %. 9685242
Tubulin IC50 = 5000.0 nM 5.3 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