Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1288182

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccccc3C(N)=O)NC(=O)NC1=O)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1288182
Phase Preclinical
Structure Type MOL
InChI Key NWWNIDJIHDZVFT-JOCHJYFZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

418.4
MW (Da)
0.38
ALogP
5
HBA
3
HBD
130.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18N4O5
MW 418.41
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.34

Activity Summary

Ki 1 meas. best 8.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 Ki 8.56 8.56 2.8 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 = 2.78 nM 8.56 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