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Compound Detail

CHEMBL490925

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N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC1CCCCC1)C1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL490925
Phase Preclinical
Structure Type MOL
InChI Key WDGNJJXTBINLSY-ZWKOTPCHSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

349.5
MW (Da)
2.58
ALogP
3
HBA
2
HBD
75.4
PSA (Ų)
0.80
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 C20H35N3O2
MW 349.52
Aromatic Rings 0
Heavy Atoms 25
NP-Likeness -0.48

Activity Summary

IC50 1 meas. best 4.7
Kd 1 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 5.05 5.05 9000.0 1
Unchecked
CHEMBL612545
 IC50 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 9000.0 nM 5.05 Inhibition of human alpha thrombin by surface plasmon resonance assay 19371038
Unchecked IC50 = 20000.0 nM 4.7 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