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Compound Detail

CHEMBL3577430

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CC12CCC(C(NC(=O)CNC(=O)N[C@@H](CCCCN)C(=O)O)C1)C2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3577430
Phase Preclinical
Structure Type MOL
InChI Key YGNRCDSARDVNRZ-NWRIMCLESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

382.5
MW (Da)
1.20
ALogP
4
HBA
5
HBD
133.6
PSA (Ų)
0.38
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H34N4O4
MW 382.51
Aromatic Rings 0
Heavy Atoms 27
NP-Likeness 0.36

Activity Summary

IC50 1 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carboxypeptidase B2
CHEMBL3419
 IC50 5.43 5.43 3700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carboxypeptidase B2 IC50 = 3700.0 nM 5.43 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