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Compound Detail

CHEMBL490730

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

Basic Information

ChEMBL ID CHEMBL490730
Phase Preclinical
Structure Type MOL
InChI Key HZKKJPDVZGOOPU-PZJWPPBQSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
2.66
ALogP
3
HBA
2
HBD
75.4
PSA (Ų)
0.78
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H29N3O2
MW 379.50
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.62

Activity Summary

IC50 1 meas. best 4.75
Kd 1 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 5.51 5.51 3100.0 1
Unchecked
CHEMBL612545
 IC50 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 3100.0 nM 5.51 Inhibition of human alpha thrombin by surface plasmon resonance assay 19371038
Unchecked IC50 = 18000.0 nM 4.75 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