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Compound Detail

CHEMBL1288122

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COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc(C#N)c3)NC(=O)NC1=O)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1288122
Phase Preclinical
Structure Type MOL
InChI Key WVQWBJZMWQUZLL-JOCHJYFZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

400.4
MW (Da)
1.15
ALogP
5
HBA
2
HBD
111.5
PSA (Ų)
0.59
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 C22H16N4O4
MW 400.39
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.47

Activity Summary

Ki 1 meas. best 10.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 Ki 10.22 10.22 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Disintegrin and metalloproteinase domain-containing protein 17 Ki = 0.06 nM 10.22 Inhibition of TACE 21106451

Literature References

PubMed DOI Target Context # Activities
21106451 10.1016/j.bmcl.2010.10.081 Disintegrin and metalloproteinase domain-containing protein 17 1
21106451 10.1016/j.bmcl.2010.10.081 Blood 1

Data from ChEMBL 36 via Core Engine