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Compound Detail

CHEMBL337572

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N=C(N)CCCC[C@H]1C(=O)O[C@H]2CCC[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL337572
Phase Preclinical
Structure Type MOL
InChI Key LLZNZOUKCHIYKS-BBBLOLIVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

224.3
MW (Da)
1.82
ALogP
3
HBA
2
HBD
76.2
PSA (Ų)
0.32
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 C12H20N2O2
MW 224.30
Aromatic Rings 0
Heavy Atoms 16
NP-Likeness 1.64

Activity Summary

IC50 1 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 IC50 6.89 6.89 130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin IC50 = 130.0 nM 6.89 Inhibitory activity against human thrombin was determined 10091697

Literature References

PubMed DOI Target Context # Activities
10091697 10.1016/s0960-894x(99)00002-5 Prothrombin 1

Data from ChEMBL 36 via Core Engine