Compound Detail
CHEMBL153611
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N=C(N)c1cccc(-c2nocc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL153611 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRVZPTPDOLOEMT-UHFFFAOYSA-N |
| Parent Compound | CHEMBL140072 |
| Active Moiety | CHEMBL140072 |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
461.5
MW (Da)
3.19
ALogP
6
HBA
4
HBD
165.2
PSA (Ų)
0.25
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 9.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 9.82 | 9.82 | 0.1 | 2 |
| Coagulation factor X CHEMBL5062 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| Trypsin CHEMBL2095204 | Ki | 7.68 | 7.68 | 21.0 | 2 |
| Prothrombin CHEMBL204 | Ki | 5.7 | 5.625 | 2000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.15 | nM | 9.82 | Binding affinity against human coagulation factor X | 11170646 |
| Coagulation factor X | Ki | = | 0.15 | nM | 9.82 | Binding affinity towards human Serine protease FXa | 11266160 |
| Coagulation factor X | Ki | = | 0.4 | nM | 9.4 | Binding affinity towards Rabbit Coagulation factor X in a rabbit arterio-venous ... | 11266160 |
| Trypsin | Ki | = | 21.0 | nM | 7.68 | In vitro activity against human trypsin. | 11170646 |
| Trypsin | Ki | = | 21.0 | nM | 7.68 | Binding affinity towards human trypsin | 11266160 |
| Prothrombin | Ki | = | 2000.0 | nM | 5.7 | Binding affinity towards human thrombin | 11266160 |
| Prothrombin | Ki | = | 2800.0 | nM | 5.55 | In vitro activity against human thrombin. | 11170646 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11266160 | 10.1016/s0960-894x(01)00029-4 | Coagulation factor X | 2 |
| 11170646 | 10.1021/jm000409z | Coagulation factor X | 1 |
| 11170646 | 10.1021/jm000409z | Prothrombin | 1 |
| 11170646 | 10.1021/jm000409z | Trypsin | 1 |
| 11266160 | 10.1016/s0960-894x(01)00029-4 | Prothrombin | 1 |
| 11266160 | 10.1016/s0960-894x(01)00029-4 | Trypsin | 1 |
| 11266160 | 10.1016/s0960-894x(01)00029-4 | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine