Compound Detail
CHEMBL92988
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Basic Information
| ChEMBL ID | CHEMBL92988 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RGNBRBYXCHPQPZ-UHFFFAOYSA-N |
3
Targets
7
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
422.4
MW (Da)
1.32
ALogP
7
HBA
5
HBD
176.7
PSA (Ų)
0.26
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 7.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 7.03 | 7.03 | 94.0 | 3 |
| Serine protease 1 CHEMBL209 | Ki | 6.32 | 6.32 | 480.0 | 2 |
| Prothrombin CHEMBL204 | Ki | 4.8 | 4.8 | 16000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.15 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 94.0 | nM | 7.03 | Inhibition of Factor Xa | - |
| Coagulation factor X | Ki | = | 94.0 | nM | 7.03 | Binding affinity to purified human coagulation factor Xa (FXa) | 10425086 |
| Coagulation factor X | Ki | = | 94.0 | nM | 7.03 | Inhibition of factor 10a | 20503967 |
| Serine protease 1 | Ki | = | 480.0 | nM | 6.32 | The compound was evaluated for inhibitory activity against Trypsin | - |
| Serine protease 1 | Ki | = | 480.0 | nM | 6.32 | The binding affinity was measured towards human purified trypsin | 10425086 |
| Prothrombin | Ki | = | 16000.0 | nM | 4.8 | The compound was evaluated for inhibitory activity against Thrombin | - |
| Prothrombin | Ki | = | 16000.0 | nM | 4.8 | The binding affinity towards thrombin obtained from human purified enzymes. | 10425086 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)10081-6 | Rattus norvegicus | 3 |
| - | 10.1016/S0960-894X(97)10081-6 | Coagulation factor X | 1 |
| - | 10.1016/S0960-894X(97)10081-6 | Prothrombin | 1 |
| - | 10.1016/S0960-894X(97)10081-6 | Serine protease 1 | 1 |
| - | 10.1016/S0960-894X(97)10081-6 | ADMET | 1 |
| 10425086 | 10.1021/jm980405i | Coagulation factor X | 1 |
| 10425086 | 10.1021/jm980405i | Prothrombin | 1 |
| 10425086 | 10.1021/jm980405i | Serine protease 1 | 1 |
| 20503967 | 10.1021/jm100146h | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine