Compound Detail
CHEMBL45480
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Basic Information
| ChEMBL ID | CHEMBL45480 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UBCBHGGCRITWCL-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
483.6
MW (Da)
2.34
ALogP
7
HBA
3
HBD
136.2
PSA (Ų)
0.40
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 9.07 | 9.07 | 0.8 | 1 |
| Serine protease 1 CHEMBL209 | Ki | 5.85 | 5.85 | 1400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 19633.75 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 2867.69 | ng.hr.mL-1 | Canis lupus familiaris |
| Cmax | 9460.0 | nM | Canis lupus familiaris |
| T1/2 | 189.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.85 | nM | 9.07 | Compound was evaluated to inhibit the thrombin enzyme | 9873422 |
| Serine protease 1 | Ki | = | 1400.0 | nM | 5.85 | Compound was evaluated to inhibit the trypsin enzyme | 9873422 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873422 | 10.1016/s0960-894x(98)00297-2 | Canis familiaris | 6 |
| 9873422 | 10.1016/s0960-894x(98)00297-2 | Rattus norvegicus | 4 |
| 9873422 | 10.1016/s0960-894x(98)00297-2 | ADMET | 2 |
| 9873422 | 10.1016/s0960-894x(98)00297-2 | Prothrombin | 1 |
| 9873422 | 10.1016/s0960-894x(98)00297-2 | Serine protease 1 | 1 |
| 9873422 | 10.1016/s0960-894x(98)00297-2 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine