Compound Detail
CHEMBL195313
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NCc1ccc(Cl)cc1C(CO)NC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2)[n+]1[O-]
Basic Information
| ChEMBL ID | CHEMBL195313 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FYLJTQNKAOOGHV-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
526.4
MW (Da)
3.08
ALogP
6
HBA
4
HBD
127.2
PSA (Ų)
0.24
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 9.32 | 9.32 | 0.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 340.0 | nM | Canis lupus familiaris |
| T1/2 | 1.5 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.48 | nM | 9.32 | Binding affinity against thrombin in human plasma | 15911253 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15911253 | 10.1016/j.bmcl.2005.03.110 | ADMET | 2 |
| 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