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Compound Detail

CHEMBL391851

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

Basic Information

ChEMBL ID CHEMBL391851
Phase Preclinical
Structure Type MOL
InChI Key VXTCOPDBGATGEE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

432.4
MW (Da)
1.98
ALogP
6
HBA
3
HBD
126.5
PSA (Ų)
0.53
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 C23H20N4O5
MW 432.44
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.87

Activity Summary

IC50 1 meas. best 10.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 10.59 10.59 0.0 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 = 0.026 nM 10.59 Inhibition of TACE 19095454

Literature References

PubMed DOI Target Context # Activities
17027261 10.1016/j.bmcl.2006.09.048 Disintegrin and metalloproteinase domain-containing protein 17 1
19095454 10.1016/j.bmc.2008.11.067 Disintegrin and metalloproteinase domain-containing protein 17 1

Data from ChEMBL 36 via Core Engine