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Compound Detail

CHEMBL289840

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CCN(C(=O)[C@@H]1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1)C1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL289840
Phase Preclinical
Structure Type MOL
InChI Key YRJMUZAIYBBBNX-WOJBJXKFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

398.6
MW (Da)
3.18
ALogP
3
HBA
3
HBD
99.3
PSA (Ų)
0.49
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H34N4O2
MW 398.55
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.98

Activity Summary

IC50 1 meas. best 4.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 IC50 4.88 4.88 13200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin IC50 = 13200.0 nM 4.88 In vitro for the inhibition of thrombin 10794688

Literature References

PubMed DOI Target Context # Activities
10794688 10.1021/jm990557t Prothrombin 1

Data from ChEMBL 36 via Core Engine