Compound Detail
CHEMBL4438562
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COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N1CC[C@H](c3cccc(Cl)c3)CC1=O)c1nc-2c[nH]1
Basic Information
| ChEMBL ID | CHEMBL4438562 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMEHWISYYMKMFO-WOMRJYOTSA-N |
2
Targets
2
Activities
1
Assay Types
6
PK Parameters
13
Publications
0
Known Names
Molecular Properties
548.0
MW (Da)
6.03
ALogP
5
HBA
3
HBD
116.4
PSA (Ų)
0.35
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | Ki | 8.28 | 8.28 | 5.3 | 1 |
| Coagulation factor VII CHEMBL3991 | Ki | 5.31 | 5.31 | 4850.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 16.99 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 188.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 15.0 | % | Rattus norvegicus |
| T1/2 | 0.08333 | hr | Rattus norvegicus |
| T1/2 | 0.1 | hr | Homo sapiens |
| T1/2 | 0.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | Ki | = | 5.3 | nM | 8.28 | Inhibition of activated human coagulation factor 11 using pyroGlu-Pro-Arg-pNA as... | 31445854 |
| Coagulation factor VII | Ki | = | 4850.0 | nM | 5.31 | Inhibition of activated human coagulation factor 7 | 31445854 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31445854 | 10.1016/j.bmcl.2019.08.008 | ADMET | 9 |
| 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