Compound Detail
CHEMBL282837
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Basic Information
| ChEMBL ID | CHEMBL282837 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZIGSBBKEPNQXRG-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
17
PK Parameters
11
Publications
0
Known Names
Molecular Properties
467.8
MW (Da)
2.19
ALogP
6
HBA
2
HBD
103.0
PSA (Ų)
0.39
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 8.64 | 8.64 | 2.3 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.55 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 43.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 19.0 | mL.min-1.kg-1 | Macaca mulatta |
| Cmax | 3500.0 | nM | Canis lupus familiaris |
| Cmax | 3280.0 | nM | Canis lupus familiaris |
| Cmax | 1940.0 | nM | Rattus norvegicus |
| Cmax | 1050.0 | nM | Cercopithecidae |
| F | 40.0 | % | Canis lupus familiaris |
| F | 52.0 | % | Rattus norvegicus |
| F | 21.0 | % | Macaca mulatta |
| T1/2 | 4.9 | hr | Canis lupus familiaris |
| T1/2 | 6.3 | hr | Canis lupus familiaris |
| T1/2 | 0.43 | hr | Rattus norvegicus |
| T1/2 | 1.1 | hr | Macaca mulatta |
| Vd | 0.49 | L.kg-1 | Canis lupus familiaris |
| Vd | 0.93 | L.kg-1 | Rattus norvegicus |
| Vd | 1.5 | L.kg-1 | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 2.3 | nM | 8.64 | Inhibitory activity against human thrombin | 12657281 |
| Prothrombin | Ki | = | 2.3 | nM | 8.64 | Inhibitory constant against thrombin | 16137886 |
| Prothrombin | Ki | = | 2.3 | nM | 8.64 | Inhibition of thrombin (unknown origin) | 29407959 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12657281 | 10.1016/s0960-894x(03)00099-4 | Rattus norvegicus | 9 |
| 12657281 | 10.1016/s0960-894x(03)00099-4 | Canis familiaris | 7 |
| 12657281 | 10.1016/s0960-894x(03)00099-4 | ADMET | 4 |
| 12657281 | 10.1016/s0960-894x(03)00099-4 | Rhesus monkey | 3 |
| 12657281 | 10.1016/s0960-894x(03)00099-4 | Prothrombin | 1 |
| 12657281 | 10.1016/s0960-894x(03)00099-4 | Homo sapiens | 1 |
| 12657281 | 10.1016/s0960-894x(03)00099-4 | No relevant target | 1 |
| 16137886 | 10.1016/j.bmcl.2005.07.022 | Prothrombin | 1 |
| 16137886 | 10.1016/j.bmcl.2005.07.022 | NON-PROTEIN TARGET | 1 |
| 29407959 | 10.1016/j.ejmech.2018.01.067 | Plasma | 1 |
| 29407959 | 10.1016/j.ejmech.2018.01.067 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine