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Compound Detail

CHEMBL490731

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COCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL490731
Phase Preclinical
Structure Type MOL
InChI Key WTCCOEPVXDDRSU-PZJWPPBQSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

395.5
MW (Da)
1.90
ALogP
4
HBA
2
HBD
84.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29N3O3
MW 395.50
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.68

Activity Summary

IC50 1 meas. best 4.05
Kd 1 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 5.17 5.17 6800.0 1
Unchecked
CHEMBL612545
 IC50 4.05 4.05 89000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 6800.0 nM 5.17 Inhibition of human alpha thrombin by surface plasmon resonance assay 19371038
Unchecked IC50 = 89000.0 nM 4.05 Inhibition of human alpha thrombin by surface plasmon resonance assay 19371038

Literature References

PubMed DOI Target Context # Activities
19371038 10.1021/jm8011849 Unchecked 2

Data from ChEMBL 36 via Core Engine