Compound Detail
CHEMBL152854
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Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(=N)N)c2)n1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL152854 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ORRXZQWFHNJPPJ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL37251 |
| Active Moiety | CHEMBL37251 |
4
Targets
8
Activities
1
Assay Types
3
PK Parameters
11
Publications
0
Known Names
Molecular Properties
474.6
MW (Da)
3.03
ALogP
6
HBA
4
HBD
156.9
PSA (Ų)
0.25
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 10.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 10.89 | 10.89 | 0.0 | 2 |
| Coagulation factor X CHEMBL5062 | Ki | 10.52 | 10.52 | 0.0 | 2 |
| Trypsin CHEMBL2095204 | Ki | 7.8 | 7.8 | 16.0 | 2 |
| Prothrombin CHEMBL204 | Ki | 6.52 | 6.52 | 300.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 11.17 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 4.0 | % | Canis lupus familiaris |
| T1/2 | 0.82 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.013 | nM | 10.89 | Binding affinity against human coagulation factor X | 11170646 |
| Coagulation factor X | Ki | = | 0.013 | nM | 10.89 | Binding affinity towards human Serine protease FXa | 11266160 |
| Coagulation factor X | Ki | = | 0.03 | nM | 10.52 | In vitro activity against rabbit FXa. | 11170646 |
| Coagulation factor X | Ki | = | 0.03 | nM | 10.52 | Binding affinity towards Rabbit Coagulation factor X in a rabbit arterio-venous ... | 11266160 |
| Trypsin | Ki | = | 16.0 | nM | 7.8 | In vitro activity against human trypsin. | 11170646 |
| Trypsin | Ki | = | 16.0 | nM | 7.8 | Binding affinity towards human trypsin | 11266160 |
| Prothrombin | Ki | = | 300.0 | nM | 6.52 | In vitro activity against human thrombin. | 11170646 |
| Prothrombin | Ki | = | 300.0 | nM | 6.52 | Binding affinity towards human thrombin | 11266160 |
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 |
| 11266160 | 10.1016/s0960-894x(01)00029-4 | 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 |
| 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