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Compound Detail

CHEMBL45692

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N=C(N)c1ccc(CNC(=O)[C@@H]2CCC[C@H]2C(=O)NC2CCCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL45692
Phase Preclinical
Structure Type MOL
InChI Key OJNILJCGKCPLOC-QZTJIDSGSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

370.5
MW (Da)
2.45
ALogP
3
HBA
4
HBD
108.1
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H30N4O2
MW 370.50
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.66

Activity Summary

IC50 1 meas. best 5.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 IC50 5.88 5.88 1320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin IC50 = 1320.0 nM 5.88 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