Compound Detail
CHEMBL4515523
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COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N1CC[C@H](c3cccc(Cl)c3)OC1=O)c1nc-2c[nH]1
Basic Information
| ChEMBL ID | CHEMBL4515523 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZRELHZVMHRERCT-KXHVVKIWSA-N |
3
Targets
3
Activities
1
Assay Types
4
PK Parameters
13
Publications
0
Known Names
Molecular Properties
550.0
MW (Da)
6.21
ALogP
6
HBA
3
HBD
125.7
PSA (Ų)
0.33
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | Ki | 7.77 | 7.77 | 17.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 5.44 | 5.44 | 3660.0 | 1 |
| Trypsin CHEMBL2095204 | Ki | 5.2 | 5.2 | 6260.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 287.66 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 40.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 59.0 | % | Rattus norvegicus |
| T1/2 | 0.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | Ki | = | 17.0 | nM | 7.77 | Inhibition of activated human coagulation factor 11 using pyroGlu-Pro-Arg-pNA as... | 31445854 |
| Coagulation factor X | Ki | = | 3660.0 | nM | 5.44 | Inhibition of activated human coagulation factor 10 | 31445854 |
| Trypsin | Ki | = | 6260.0 | nM | 5.2 | Inhibition of human trypsin | 31445854 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31445854 | 10.1016/j.bmcl.2019.08.008 | ADMET | 5 |
| 31445854 | 10.1016/j.bmcl.2019.08.008 | Coagulation factor XI | 1 |
| 31445854 | 10.1016/j.bmcl.2019.08.008 | Plasma | 1 |
| 31445854 | 10.1016/j.bmcl.2019.08.008 | Coagulation factor VII | 1 |
| 31445854 | 10.1016/j.bmcl.2019.08.008 | Coagulation factor IX | 1 |
| 31445854 | 10.1016/j.bmcl.2019.08.008 | Coagulation factor X | 1 |
| 31445854 | 10.1016/j.bmcl.2019.08.008 | Coagulation factor XII | 1 |
| 31445854 | 10.1016/j.bmcl.2019.08.008 | Prothrombin | 1 |
| 31445854 | 10.1016/j.bmcl.2019.08.008 | Trypsin | 1 |
| 31445854 | 10.1016/j.bmcl.2019.08.008 | Vitamin K-dependent protein C | 1 |
| 31445854 | 10.1016/j.bmcl.2019.08.008 | Plasminogen | 1 |
| 31445854 | 10.1016/j.bmcl.2019.08.008 | Tissue-type plasminogen activator | 1 |
| 31445854 | 10.1016/j.bmcl.2019.08.008 | Urokinase-type plasminogen activator | 1 |
Data from ChEMBL 36 via Core Engine