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Compound Detail

CHEMBL3694274

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Nc1ccc(CC(C(=O)O)c2cn(CCC3CCCN(C(=O)CCc4ccccc4)C3)cn2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3694274
Phase Preclinical
Structure Type MOL
InChI Key BJNWWXIWJGTHSF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

475.6
MW (Da)
3.53
ALogP
6
HBA
2
HBD
114.3
PSA (Ų)
0.46
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33N5O3
MW 475.59
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.39

Activity Summary

IC50 1 meas. best 7.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carboxypeptidase B
CHEMBL2552
 IC50 7.42 7.42 38.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carboxypeptidase B IC50 = 38.0 nM 7.42 Inhibition Assay: The prepared substances were tested for TAFIa inhibition using... -

Data from ChEMBL 36 via Core Engine