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

CHEMBL3577329

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
CCC(C)C(C)NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3577329
Phase Preclinical
Structure Type MOL
InChI Key QESTYHACMRZORU-YVZJPGBNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

426.6
MW (Da)
2.76
ALogP
4
HBA
5
HBD
133.6
PSA (Ų)
0.29
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H42N4O4
MW 426.60
Aromatic Rings 0
Heavy Atoms 30
NP-Likeness 0.26

Activity Summary

IC50 1 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carboxypeptidase B2
CHEMBL3419
 IC50 6.72 6.72 190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carboxypeptidase B2 IC50 = 190.0 nM 6.72 Inhibition of human activated TAFI incubated for 15 mins by microtiter plate rea... 25990761

Literature References

PubMed DOI Target Context # Activities
25990761 10.1021/jm501840b Carboxypeptidase B2 1

Data from ChEMBL 36 via Core Engine