Compound Detail
CHEMBL103581
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N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl)C(c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL103581 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTUWWZYFAXSACB-UKILVPOCSA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
496.4
MW (Da)
4.76
ALogP
3
HBA
2
HBD
75.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 8.52 | 8.52 | 3.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 45.0 | % | Canis lupus familiaris |
| T1/2 | 1.667 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 3.0 | nM | 8.52 | Inhibitory potency against human thrombin | 15163182 |
| Prothrombin | Ki | = | 3.0 | nM | 8.52 | Inhibition of thrombin (unknown origin) | 29072911 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15163182 | 10.1021/jm030303e | Canis familiaris | 2 |
| 15163182 | 10.1021/jm030303e | Prothrombin | 1 |
| 29072911 | 10.1021/acs.jmedchem.7b00772 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine