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Compound Detail

CHEMBL193500

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N#Cc1ccc(N)[n+]([O-])c1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL193500
Phase Preclinical
Structure Type MOL
InChI Key QCSOAJSZWJKBMU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

384.8
MW (Da)
0.26
ALogP
8
HBA
2
HBD
149.4
PSA (Ų)
0.47
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 C16H13ClN8O2
MW 384.79
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -2.20

Activity Summary

Ki 1 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prothrombin
CHEMBL204
 Ki 7.75 7.75 18.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prothrombin Ki = 18.0 nM 7.75 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