Compound Detail
CHEMBL151201
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COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)c(CN)c1
Basic Information
| ChEMBL ID | CHEMBL151201 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SBWNTOAALXMENS-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
544.6
MW (Da)
4.68
ALogP
7
HBA
2
HBD
116.3
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 8.77 | 8.77 | 1.7 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.04 | 5.04 | 9100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 21.5 | mL.min-1.kg-1 | Canis lupus familiaris |
| T1/2 | 6.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 1.7 | nM | 8.77 | Tested in vitro for inhibition of human Coagulation factor X | 14640539 |
| Prothrombin | Ki | = | 9100.0 | nM | 5.04 | In vitro for inhibition of human thrombin | 14640539 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14640539 | 10.1021/jm030212h | Canis familiaris | 3 |
| 14640539 | 10.1021/jm030212h | ADMET | 3 |
| 14640539 | 10.1021/jm030212h | Coagulation factor X | 2 |
| 14640539 | 10.1021/jm030212h | NON-PROTEIN TARGET | 2 |
| 14640539 | 10.1021/jm030212h | Prothrombin | 1 |
| 14640539 | 10.1021/jm030212h | Serine protease 1 | 1 |
| 14640539 | 10.1021/jm030212h | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine