Compound Detail
CHEMBL134736
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Basic Information
| ChEMBL ID | CHEMBL134736 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RPHPZHQLDZECGT-UHFFFAOYSA-N |
5
Targets
9
Activities
1
Assay Types
7
PK Parameters
16
Publications
0
Known Names
Molecular Properties
461.6
MW (Da)
3.21
ALogP
6
HBA
3
HBD
133.1
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 9 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 8.57 | 8.57 | 2.7 | 3 |
| Coagulation factor X CHEMBL5062 | Ki | 8.39 | 8.39 | 4.1 | 1 |
| Trypsin CHEMBL2095204 | Ki | 6.61 | 6.605 | 248.0 | 2 |
| Serine protease 1 CHEMBL209 | Ki | 6.6 | 6.6 | 250.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.22 | 4.95 | 6000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.167 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 7.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 13.0 | % | Canis lupus familiaris |
| F | 13.0 | % | Canis lupus familiaris |
| T1/2 | 9.3 | hr | Canis lupus familiaris |
| T1/2 | 9.3 | hr | Canis lupus familiaris |
| T1/2 | 3.9 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 2.7 | nM | 8.57 | Binding affinity against human coagulation factor X | 11170646 |
| Coagulation factor X | Ki | = | 2.7 | nM | 8.57 | Inhibitory activity against Coagulation factor X (FXa) | 14521405 |
| Coagulation factor X | Ki | = | 2.7 | nM | 8.57 | Tested in vitro for inhibition of human Coagulation factor X | 14640539 |
| Coagulation factor X | Ki | = | 4.1 | nM | 8.39 | In vitro activity against rabbit FXa. | 11170646 |
| Trypsin | Ki | = | 248.0 | nM | 6.61 | Inhibition of Trypsin | 14521405 |
| Trypsin | Ki | = | 250.0 | nM | 6.6 | In vitro activity against human trypsin. | 11170646 |
| Serine protease 1 | Ki | = | 250.0 | nM | 6.6 | Tested in vitro for inhibition of human trypsin | 14640539 |
| Prothrombin | Ki | = | 6000.0 | nM | 5.22 | In vitro for inhibition of human thrombin | 14640539 |
| Prothrombin | Ki | = | 21000.0 | nM | 4.68 | In vitro activity against human thrombin. | 11170646 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14521405 | 10.1021/jm020578e | Canis familiaris | 4 |
| 11170646 | 10.1021/jm000409z | Canis familiaris | 3 |
| 11170646 | 10.1021/jm000409z | Homo sapiens | 3 |
| 11170646 | 10.1021/jm000409z | Coagulation factor X | 2 |
| 14521405 | 10.1021/jm020578e | No relevant target | 2 |
| 11170646 | 10.1021/jm000409z | Prothrombin | 1 |
| 11170646 | 10.1021/jm000409z | Trypsin | 1 |
| 11170646 | 10.1021/jm000409z | ADMET | 1 |
| 14521405 | 10.1021/jm020578e | Coagulation factor X | 1 |
| 14521405 | 10.1021/jm020578e | Prothrombin | 1 |
| 14521405 | 10.1021/jm020578e | Trypsin | 1 |
| 14521405 | 10.1021/jm020578e | ADMET | 1 |
| 14640539 | 10.1021/jm030212h | Coagulation factor X | 1 |
| 14640539 | 10.1021/jm030212h | Prothrombin | 1 |
| 14640539 | 10.1021/jm030212h | Serine protease 1 | 1 |
| 14640539 | 10.1021/jm030212h | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine