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Compound Detail

CHEMBL506431

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COc1ccc(/C=C\c2cc(F)c(F)c(F)c2)cc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL506431
Phase Preclinical
Structure Type MOL
InChI Key DXFYPARMOXPYJE-IHWYPQMZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

279.3
MW (Da)
3.87
ALogP
2
HBA
1
HBD
35.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H12F3NO
MW 279.26
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.27

Activity Summary

IC50 1 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.54 5.54 2900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2900.0 nM 5.54 Inhibition of calf brain tubulin polymerization 18710804

Literature References

PubMed DOI Target Context # Activities
18710804 10.1016/j.bmcl.2008.07.070 DU-145 1
18710804 10.1016/j.bmcl.2008.07.070 NCI-H460 1
18710804 10.1016/j.bmcl.2008.07.070 Unchecked 1

Data from ChEMBL 36 via Core Engine