Compound Detail
CHEMBL167995
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Basic Information
| ChEMBL ID | CHEMBL167995 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNRCIHFSXZHLHE-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
416.5
MW (Da)
2.40
ALogP
6
HBA
3
HBD
104.7
PSA (Ų)
0.41
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 8.43 | 8.43 | 3.7 | 2 |
| Trypsin CHEMBL2095204 | Ki | 4.02 | 4.02 | 95000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6330.65 | ng.hr.mL-1 | Canis lupus familiaris |
| Cmax | 2690.0 | nM | Canis lupus familiaris |
| T1/2 | 3.6 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 3.7 | nM | 8.43 | Inhibition of Thrombin | 12617893 |
| Prothrombin | Ki | = | 3.7 | nM | 8.43 | Inhibition of human thrombin assessed as release of p-nitroanilide from chromoge... | 29407959 |
| Trypsin | Ki | = | 95000.0 | nM | 4.02 | Inhibition of human trypsin assessed as release of p-nitroanilide from chromogen... | 29407959 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12617893 | 10.1016/s0960-894x(03)00017-9 | Canis familiaris | 3 |
| 12617893 | 10.1016/s0960-894x(03)00017-9 | Prothrombin | 1 |
| 12617893 | 10.1016/s0960-894x(03)00017-9 | Serine protease 1 | 1 |
| 12617893 | 10.1016/s0960-894x(03)00017-9 | NON-PROTEIN TARGET | 1 |
| 29407959 | 10.1016/j.ejmech.2018.01.067 | Trypsin | 1 |
| 29407959 | 10.1016/j.ejmech.2018.01.067 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine