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Compound Detail

CHEMBL113928

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COc1cccc(-c2cc(O)c3cc(Cl)ccc3n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL113928
Phase Preclinical
Structure Type MOL
InChI Key LYOBYFQGKNDWMN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

285.7
MW (Da)
4.27
ALogP
3
HBA
1
HBD
42.4
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12ClNO2
MW 285.73
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.85

Activity Summary

IC50 1 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tubulin
CHEMBL2094134
 IC50 6.16 6.16 700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tubulin IC50 = 700.0 nM 6.16 Inhibition of bovine tubulin polymerization 7932568

Literature References

PubMed DOI Target Context # Activities
7932568 10.1021/jm00046a025 Tubulin 2

Data from ChEMBL 36 via Core Engine