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Compound Detail

CHEMBL3694281

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CC1(C)CCC(n2cnc(C(Cc3ccc(N)nc3)C(=O)O)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3694281
Phase Preclinical
Structure Type MOL
InChI Key WEGXHKRQVOAGFJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
3.41
ALogP
5
HBA
2
HBD
94.0
PSA (Ų)
0.87
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H26N4O2
MW 342.44
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.38

Activity Summary

IC50 1 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carboxypeptidase B
CHEMBL2552
 IC50 8.52 8.52 3.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carboxypeptidase B IC50 = 3.0 nM 8.52 Inhibition Assay: The prepared substances were tested for TAFIa inhibition using... -

Data from ChEMBL 36 via Core Engine