Compound Detail
CHEMBL153946
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CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL153946 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KYWBDNUTAGEEDQ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
9
Publications
0
Known Names
Molecular Properties
514.5
MW (Da)
4.67
ALogP
6
HBA
2
HBD
107.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypsin CHEMBL2095204 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 6.42 | 6.42 | 380.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.24 | 5.24 | 5800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.333 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 39.0 | % | Canis lupus familiaris |
| T1/2 | 9.5 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypsin | Ki | = | 100.0 | nM | 7.0 | In vitro activity against human trypsin. | 11170646 |
| Coagulation factor X | Ki | = | 380.0 | nM | 6.42 | Binding affinity against human coagulation factor X | 11170646 |
| Prothrombin | Ki | = | 5800.0 | nM | 5.24 | In vitro activity against human thrombin. | 11170646 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11170646 | 10.1021/jm000409z | Canis familiaris | 3 |
| 11170646 | 10.1021/jm000409z | Homo sapiens | 3 |
| 11170646 | 10.1021/jm000409z | Coagulation factor X | 1 |
| 11170646 | 10.1021/jm000409z | Prothrombin | 1 |
| 11170646 | 10.1021/jm000409z | Trypsin | 1 |
| 11170646 | 10.1021/jm000409z | ADMET | 1 |
| 11170646 | 10.1021/jm000409z | Oryctolagus cuniculus | 1 |
| 21413808 | 10.1021/jm1013693 | Caco-2 | 1 |
| 29400967 | 10.1021/acs.jmedchem.7b01788 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine