Compound Detail
CHEMBL29019
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Basic Information
| ChEMBL ID | CHEMBL29019 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PRCNKKYERFTQTO-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
6
PK Parameters
8
Publications
0
Known Names
Molecular Properties
485.3
MW (Da)
2.10
ALogP
7
HBA
2
HBD
115.8
PSA (Ų)
0.37
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 8.54 | 8.54 | 2.9 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.03 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 1090.0 | nM | Canis lupus familiaris |
| F | 8.0 | % | Canis lupus familiaris |
| T1/2 | 5.5 | hr | Canis lupus familiaris |
| T1/2 | 6.0 | hr | Canis lupus familiaris |
| Vd | 1.17 | L.kg-1 | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 2.9 | nM | 8.54 | Inhibitory activity against human thrombin | 12657281 |
| Prothrombin | Ki | = | 2.9 | nM | 8.54 | Inhibition of thrombin (unknown origin) | 29407959 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12657281 | 10.1016/s0960-894x(03)00099-4 | Canis familiaris | 7 |
| 12657281 | 10.1016/s0960-894x(03)00099-4 | Rattus norvegicus | 5 |
| 12657281 | 10.1016/s0960-894x(03)00099-4 | ADMET | 2 |
| 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 |
| 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