Compound Detail
CHEMBL154680
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NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)c1
Basic Information
| ChEMBL ID | CHEMBL154680 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMOZOQNFWYWZQF-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
3
PK Parameters
8
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 5 meas. best 9.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 9.04 | 7.74 | 0.9 | 2 |
| Coagulation factor X CHEMBL5062 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Trypsin CHEMBL2095204 | Ki | 7.28 | 7.28 | 53.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.7 | 5.7 | 2000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.667 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 22.0 | % | Canis lupus familiaris |
| T1/2 | 4.7 | 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 | Binding affinity to FXa (unknown origin) assessed as inhibition constant | 27322757 |
| Coagulation factor X | Ki | = | 1.0 | nM | 9.0 | In vitro activity against rabbit FXa. | 11170646 |
| Trypsin | Ki | = | 53.0 | nM | 7.28 | In vitro activity against human trypsin. | 11170646 |
| Coagulation factor X | Ki | = | 360.0 | nM | 6.44 | Binding affinity against human coagulation factor X | 11170646 |
| Prothrombin | Ki | = | 2000.0 | nM | 5.7 | 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 | 2 |
| 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 |
| 27322757 | 10.1016/j.ejmech.2016.05.039 | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine