Compound Detail
CHEMBL336438
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Basic Information
| ChEMBL ID | CHEMBL336438 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CSUUJQTUQNIXIU-OAHLLOKOSA-N |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
420.5
MW (Da)
2.20
ALogP
7
HBA
3
HBD
114.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 9.28 | 9.28 | 0.5 | 1 |
| Serine protease 1 CHEMBL209 | Ki | 5.82 | 5.82 | 1500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 777.96 | ng.hr.mL-1 | Canis lupus familiaris |
| Cmax | 600.0 | nM | Canis lupus familiaris |
| T1/2 | 2.133 | hr | Canis lupus familiaris |
| Tmax | 0.4167 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.52 | nM | 9.28 | Inhibitory activity against thrombin (IIa) was determined | 9804686 |
| Serine protease 1 | Ki | = | 1500.0 | nM | 5.82 | Inhibitory activity against trypsin was determined | 9804686 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9804686 | 10.1021/jm980368v | Canis familiaris | 4 |
| 9804686 | 10.1021/jm980368v | Prothrombin | 1 |
| 9804686 | 10.1021/jm980368v | Serine protease 1 | 1 |
| 9804686 | 10.1021/jm980368v | NON-PROTEIN TARGET | 1 |
| 9804686 | 10.1021/jm980368v | Rattus norvegicus | 1 |
| 9804686 | 10.1021/jm980368v | ADMET | 1 |
Data from ChEMBL 36 via Core Engine