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Compound Detail

CHEMBL240849

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

Basic Information

ChEMBL ID CHEMBL240849
Phase Preclinical
Structure Type MOL
InChI Key VBTNLWRDXMHBRC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

403.4
MW (Da)
3.04
ALogP
5
HBA
2
HBD
97.4
PSA (Ų)
0.64
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 C23H21N3O4
MW 403.44
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.54

Activity Summary

IC50 1 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3332
 IC50 5.66 5.66 2200.0 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 = 2200.0 nM 5.66 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