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Compound Detail

CHEMBL191062

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NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C(O)(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL191062
Phase Preclinical
Structure Type MOL
InChI Key OMOISEIVOKVZLB-DEOSSOPVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

478.0
MW (Da)
3.34
ALogP
4
HBA
3
HBD
95.7
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 C27H28ClN3O3
MW 477.99
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.92

Activity Summary

Ki 1 meas. best 9.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 Ki 9.26 9.26 0.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin Ki = 0.55 nM 9.26 Inhibition of coagulation factor II (thrombin) of human 15801822

Literature References

PubMed DOI Target Context # Activities
15801822 10.1021/jm049423s Prothrombin 1
15801822 10.1021/jm049423s NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine