Compound Detail
CHEMBL159133
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Basic Information
| ChEMBL ID | CHEMBL159133 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDHOVFBCDTWFEE-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
543.7
MW (Da)
6.34
ALogP
7
HBA
1
HBD
58.1
PSA (Ų)
0.25
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 9.3 | 9.3 | 0.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 400.0 | ng.hr.mL-1 | - |
| Cmax | 1177.05 | nM | - |
| T1/2 | 2.0 | hr | - |
| Vd | 27.5 | L.kg-1 | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.5 | nM | 9.3 | Binding inhibition against thrombin was measured by nonlinear regression analysi... | 10201846 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10691691 | 10.1021/jm9903388 | ADMET | 6 |
| 10201846 | 10.1016/s0960-894x(99)00074-8 | Prothrombin | 2 |
| 10201846 | 10.1016/s0960-894x(99)00074-8 | ADMET | 2 |
| 10201846 | 10.1016/s0960-894x(99)00074-8 | NON-PROTEIN TARGET | 1 |
| 10201846 | 10.1016/s0960-894x(99)00074-8 | Rattus norvegicus | 1 |
| 10691691 | 10.1021/jm9903388 | Prothrombin | 1 |
| 10691691 | 10.1021/jm9903388 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine