Compound Detail
CHEMBL151939
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NCc1ccccc1-n1nc(C(F)(F)F)cc1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1F
Basic Information
| ChEMBL ID | CHEMBL151939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TYPXEIGMGZWOGB-UHFFFAOYSA-N |
8
Targets
10
Activities
1
Assay Types
4
PK Parameters
20
Publications
0
Known Names
Molecular Properties
533.5
MW (Da)
4.06
ALogP
6
HBA
3
HBD
133.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 10 meas. best 9.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 9.04 | 9.04 | 0.9 | 2 |
| Coagulation factor X CHEMBL5062 | Ki | 8.54 | 8.54 | 2.9 | 1 |
| Plasma kallikrein CHEMBL2000 | Ki | 7.24 | 7.24 | 58.0 | 1 |
| Serine protease 1 CHEMBL209 | Ki | 5.46 | 5.46 | 3500.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.46 | 5.46 | 3500.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.44 | 5.44 | 3600.0 | 2 |
| Vitamin K-dependent protein C CHEMBL4444 | Ki | 5.34 | 5.34 | 4600.0 | 1 |
| Chymotrypsinogen A CHEMBL3314 | Ki | 5.17 | 5.17 | 6800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 2.333 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 100.0 | % | Eutheria |
| F | 100.0 | % | Canis lupus familiaris |
| T1/2 | 7.1 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.91 | nM | 9.04 | Tested in vitro for inhibition of human Coagulation factor X | 14640539 |
| Coagulation factor X | Ki | = | 0.91 | nM | 9.04 | Inhibition of factor 10a | 20503967 |
| Coagulation factor X | Ki | = | 2.9 | nM | 8.54 | Tested in vitro for inhibition of rabbit Coagulation factor X | 14640539 |
| Plasma kallikrein | Ki | = | 58.0 | nM | 7.24 | Tested in vitro for inhibition of human plasma Kallikriene | 14640539 |
| Serine protease 1 | Ki | = | 3500.0 | nM | 5.46 | Tested in vitro for inhibition of human trypsin | 14640539 |
| Unchecked | Ki | = | 3500.0 | nM | 5.46 | Inhibition of trypsin | 20503967 |
| Prothrombin | Ki | = | 3600.0 | nM | 5.44 | In vitro for inhibition of human thrombin | 14640539 |
| Prothrombin | Ki | = | 3600.0 | nM | 5.44 | Inhibition of thrombin | 20503967 |
| Vitamin K-dependent protein C | Ki | = | 4600.0 | nM | 5.34 | Tested in vitro for inhibition of human activated protein C | 14640539 |
| Chymotrypsinogen A | Ki | = | 6800.0 | nM | 5.17 | Tested in vitro for inhibition of human Chymotrypsinogen | 14640539 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14640539 | 10.1021/jm030212h | Canis familiaris | 4 |
| 14640539 | 10.1021/jm030212h | NON-PROTEIN TARGET | 2 |
| 14640539 | 10.1021/jm030212h | ADMET | 2 |
| 14640539 | 10.1021/jm030212h | Coagulation factor X | 2 |
| 14640539 | 10.1021/jm030212h | Coagulation factor VII | 1 |
| 20503967 | 10.1021/jm100146h | Canis familiaris | 1 |
| 20503967 | 10.1021/jm100146h | Prothrombin | 1 |
| 20503967 | 10.1021/jm100146h | Unchecked | 1 |
| 20503967 | 10.1021/jm100146h | Coagulation factor X | 1 |
| 20503967 | 10.1021/jm100146h | Oryctolagus cuniculus | 1 |
| 14640539 | 10.1021/jm030212h | Tissue-type plasminogen activator | 1 |
| 14640539 | 10.1021/jm030212h | Plasminogen | 1 |
| 14640539 | 10.1021/jm030212h | Urokinase-type plasminogen activator | 1 |
| 14640539 | 10.1021/jm030212h | Chymotrypsinogen A | 1 |
| 14640539 | 10.1021/jm030212h | Coagulation factor IX | 1 |
| 14640539 | 10.1021/jm030212h | Vitamin K-dependent protein C | 1 |
| 14640539 | 10.1021/jm030212h | Plasma kallikrein | 1 |
| 14640539 | 10.1021/jm030212h | Oryctolagus cuniculus | 1 |
| 14640539 | 10.1021/jm030212h | Serine protease 1 | 1 |
| 14640539 | 10.1021/jm030212h | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine