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Compound Detail

CHEMBL3577328

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

Basic Information

ChEMBL ID CHEMBL3577328
Phase Preclinical
Structure Type MOL
InChI Key RUWUSBDCRNJOMS-DLBZAZTESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

398.6
MW (Da)
1.98
ALogP
4
HBA
5
HBD
133.6
PSA (Ų)
0.32
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H38N4O4
MW 398.55
Aromatic Rings 0
Heavy Atoms 28
NP-Likeness 0.07

Activity Summary

IC50 1 meas. best 6.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carboxypeptidase B2
CHEMBL3419
 IC50 6.07 6.07 850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carboxypeptidase B2 IC50 = 850.0 nM 6.07 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