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Compound Detail

CHEMBL240851

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Cc1cc(COc2ccc(/C=C/CC3(C)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL240851
Phase Preclinical
Structure Type MOL
InChI Key MHMXZGVHZDNEMP-AATRIKPKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

429.5
MW (Da)
3.90
ALogP
5
HBA
2
HBD
97.4
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23N3O4
MW 429.48
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.28

Activity Summary

IC50 1 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3332
 IC50 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 11000.0 nM 4.96 Inhibition of porcine TACE 17027261

Literature References

PubMed DOI Target Context # Activities
17027261 10.1016/j.bmcl.2006.09.048 Disintegrin and metalloproteinase domain-containing protein 17 1

Data from ChEMBL 36 via Core Engine