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Compound Detail

CHEMBL102944

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

Basic Information

ChEMBL ID CHEMBL102944
Phase Preclinical
Structure Type MOL
InChI Key JRMRAZVHMPIBQF-CHHVJCJISA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
3.67
ALogP
5
HBA
1
HBD
77.5
PSA (Ų)
0.52
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 C19H20N2O3
MW 324.38
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.49

Activity Summary

IC50 2 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Colon 26
CHEMBL614466
 IC50 7.21 7.21 61.7 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 = 61.7 nM 7.21 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