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Compound Detail

CHEMBL1288121

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COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccccc3C)NC(=O)NC1=O)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1288121
Phase Preclinical
Structure Type MOL
InChI Key QCVXMNJEVPBACX-JOCHJYFZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

389.4
MW (Da)
1.59
ALogP
4
HBA
2
HBD
87.7
PSA (Ų)
0.62
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 C22H19N3O4
MW 389.41
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.26

Activity Summary

Ki 1 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 Ki 8.7 8.7 2.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Disintegrin and metalloproteinase domain-containing protein 17 Ki = 2.0 nM 8.7 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