Compound Detail
CHEMBL108202
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N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1OCC(=O)NC1CC1)C1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL108202 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTRLBFOGRYRBHO-NZQKXSOJSA-N |
5
Targets
7
Activities
1
Assay Types
14
PK Parameters
17
Publications
0
Known Names
Molecular Properties
491.0
MW (Da)
2.51
ALogP
5
HBA
3
HBD
113.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 9.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 9.21 | 9.21 | 0.6 | 2 |
| Serine protease 1 CHEMBL209 | Ki | 4.75 | 4.75 | 18000.0 | 1 |
| Tissue-type plasminogen activator CHEMBL1873 | Ki | 4.44 | 4.44 | 36000.0 | 1 |
| Chymotrypsinogen A CHEMBL3314 | Ki | 4.17 | 4.17 | 67000.0 | 1 |
| Plasma kallikrein CHEMBL2000 | Ki | 4.1 | 4.1 | 79000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4409.45 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1571.3 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 206.23 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 716.9 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 4e-05 | mL.min-1.kg-1 | Macaca fascicularis |
| F | 20.0 | % | Rattus norvegicus |
| F | - | % | Canis lupus familiaris |
| F | 34.0 | % | Macaca fascicularis |
| F | 34.0 | % | Macaca fascicularis |
| F | 20.0 | % | Rattus norvegicus |
| F | 34.0 | % | Macaca fascicularis |
| Fu | 0.12 | - | Homo sapiens |
| T1/2 | 1.133 | hr | Rattus norvegicus |
| T1/2 | 0.5833 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.61 | nM | 9.21 | Binding affinity was evaluated on serine protease thrombin. | 9703466 |
| Prothrombin | Ki | = | 0.61 | nM | 9.21 | Inhibition of thrombin | 21295466 |
| Serine protease 1 | Ki | = | 18000.0 | nM | 4.75 | Binding affinity was evaluated on serine protease trypsin. | 9703466 |
| Tissue-type plasminogen activator | Ki | = | 36000.0 | nM | 4.44 | Binding affinity was evaluated on serine protease TPA. | 9703466 |
| Chymotrypsinogen A | Ki | = | 67000.0 | nM | 4.17 | Binding affinity was evaluated on serine protease Chymotrypsinogen | 9703466 |
| Plasma kallikrein | Ki | = | 79000.0 | nM | 4.1 | Binding affinity was evaluated on serine protease plasma kallikrein. | 9703466 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9703466 | 10.1021/jm9801713 | Rattus norvegicus | 5 |
| 9703466 | 10.1021/jm9801713 | Cynomolgus monkey | 4 |
| 9703466 | 10.1021/jm9801713 | ADMET | 4 |
| 9703466 | 10.1021/jm9801713 | NON-PROTEIN TARGET | 2 |
| 21295466 | 10.1016/j.bmcl.2010.12.108 | Cynomolgus monkey | 1 |
| 9703466 | 10.1021/jm9801713 | Prothrombin | 1 |
| 21295466 | 10.1016/j.bmcl.2010.12.108 | Rattus norvegicus | 1 |
| 21295466 | 10.1016/j.bmcl.2010.12.108 | NON-PROTEIN TARGET | 1 |
| 21295466 | 10.1016/j.bmcl.2010.12.108 | Prothrombin | 1 |
| 21295466 | 10.1016/j.bmcl.2010.12.108 | Plasma | 1 |
| 9703466 | 10.1021/jm9801713 | Homo sapiens | 1 |
| 9703466 | 10.1021/jm9801713 | No relevant target | 1 |
| 9703466 | 10.1021/jm9801713 | Chymotrypsinogen A | 1 |
| 9703466 | 10.1021/jm9801713 | Plasma kallikrein | 1 |
| 9703466 | 10.1021/jm9801713 | Plasminogen | 1 |
| 9703466 | 10.1021/jm9801713 | Tissue-type plasminogen activator | 1 |
| 9703466 | 10.1021/jm9801713 | Serine protease 1 | 1 |
Data from ChEMBL 36 via Core Engine