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Compound Detail

CHEMBL195461

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Nc1ccc(Cl)c(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)[n+]1[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL195461
Phase Preclinical
Structure Type MOL
InChI Key WWBJHXZBZMDWQP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

394.2
MW (Da)
1.04
ALogP
7
HBA
2
HBD
125.7
PSA (Ų)
0.49
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 C15H13Cl2N7O2
MW 394.22
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -2.03

Activity Summary

Ki 1 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 Ki 6.85 6.85 140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin Ki = 140.0 nM 6.85 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

Data from ChEMBL 36 via Core Engine