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Compound Detail

CHEMBL195776

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[O-][n+]1c(NCC(F)(F)c2ccccn2)ccc(Cl)c1CC(O)NCc1cccc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL195776
Phase Preclinical
Structure Type MOL
InChI Key NZYFWRFASWDDSD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

469.3
MW (Da)
3.88
ALogP
5
HBA
3
HBD
84.1
PSA (Ų)
0.25
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20Cl2F2N4O2
MW 469.32
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.89

Activity Summary

Ki 1 meas. best 9.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 Ki 9.38 9.38 0.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin Ki = 0.42 nM 9.38 Binding affinity against thrombin in human plasma 15911253

Literature References

PubMed DOI Target Context # Activities
15911253 10.1016/j.bmcl.2005.03.110 Prothrombin 1
15911253 10.1016/j.bmcl.2005.03.110 Tissue factor 1

Data from ChEMBL 36 via Core Engine