Compound Detail
CHEMBL141889
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Basic Information
| ChEMBL ID | CHEMBL141889 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXHWVKOKYDAROD-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
12
PK Parameters
13
Publications
0
Known Names
Molecular Properties
432.4
MW (Da)
2.00
ALogP
7
HBA
2
HBD
101.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.38
IC50 2 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 8.38 | 8.38 | 4.2 | 1 |
| Prothrombin CHEMBL204 | Ki | 8.38 | 8.38 | 4.2 | 2 |
| Trypsin CHEMBL2095204 | IC50 | 6.6 | 6.6 | 252.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 5640.0 | nM | Canis lupus familiaris |
| Cmax | 5640.0 | nM | Canis lupus familiaris |
| Cmax | 2160.0 | nM | Rattus norvegicus |
| Cmax | 1100.0 | nM | Macaca mulatta |
| F | 87.0 | % | Canis lupus familiaris |
| F | 55.0 | % | Rattus norvegicus |
| F | 12.0 | % | Macaca mulatta |
| T1/2 | 3.5 | hr | Canis lupus familiaris |
| T1/2 | 3.5 | hr | Canis lupus familiaris |
| T1/2 | 0.57 | hr | Rattus norvegicus |
| T1/2 | 0.99 | hr | Macaca mulatta |
| T1/2 | 3.5 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 4.2 | nM | 8.38 | Inhibition of thrombin (unknown origin) | - |
| Prothrombin | Ki | = | 4.2 | nM | 8.38 | Inhibitory constant against thrombin (IIa) | 12570369 |
| Prothrombin | Ki | = | 4.2 | nM | 8.38 | Inhibition of thrombin (unknown origin) | 29407959 |
| Trypsin | IC50 | = | 252.0 | nM | 6.6 | Inhibition of trypsin (unknown origin) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12570369 | 10.1021/jm020311f | Canis familiaris | 4 |
| 12570369 | 10.1021/jm020311f | ADMET | 3 |
| 12570369 | 10.1021/jm020311f | Rattus norvegicus | 2 |
| 12570369 | 10.1021/jm020311f | Rhesus monkey | 2 |
| 12570369 | 10.1021/jm020311f | Prothrombin | 1 |
| 12570369 | 10.1021/jm020311f | Serine protease 1 | 1 |
| 12570369 | 10.1021/jm020311f | NON-PROTEIN TARGET | 1 |
| - | 10.1039/C2MD20317K | Trypsin | 1 |
| - | 10.1039/C2MD20317K | Prothrombin | 1 |
| 29407959 | 10.1016/j.ejmech.2018.01.067 | Canis familiaris | 1 |
| 29407959 | 10.1016/j.ejmech.2018.01.067 | Plasma | 1 |
| 29407959 | 10.1016/j.ejmech.2018.01.067 | Prothrombin | 1 |
| 29407959 | 10.1016/j.ejmech.2018.01.067 | Trypsin | 1 |
Data from ChEMBL 36 via Core Engine