Compound Detail
CHEMBL3781319
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COC(=O)Nc1ccc(-c2ccnc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL3781319 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZBUQQUJRHVSUJI-CWBDRXANSA-N |
6
Targets
7
Activities
1
Assay Types
7
PK Parameters
17
Publications
0
Known Names
Molecular Properties
580.0
MW (Da)
5.67
ALogP
8
HBA
2
HBD
123.9
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XI CHEMBL2820 | Ki | 7.64 | 7.64 | 23.0 | 2 |
| Coagulation factor X CHEMBL244 | Ki | 5.95 | 5.95 | 1128.0 | 1 |
| Plasma kallikrein CHEMBL2000 | Ki | 5.73 | 5.73 | 1850.0 | 1 |
| Tissue-type plasminogen activator CHEMBL1873 | Ki | 4.98 | 4.98 | 10500.0 | 1 |
| Plasminogen CHEMBL1801 | Ki | 4.9 | 4.9 | 12540.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.53 | 4.53 | 29540.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 154.87 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 1089.33 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 0.1017 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 34.0 | % | Canis lupus familiaris |
| F | 53.0 | % | Canis lupus familiaris |
| F | 34.0 | % | Canis lupus familiaris |
| T1/2 | 8.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XI | Ki | = | 23.0 | nM | 7.64 | Competitive inhibition of human coagulation factor 11a assessed as reduction in ... | 27073051 |
| Coagulation factor XI | Ki | = | 23.0 | nM | 7.64 | Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate measured ... | 29501396 |
| Coagulation factor X | Ki | = | 1128.0 | nM | 5.95 | Inhibition of human coagulation factor 10a assessed as reduction in release of p... | 27073051 |
| Plasma kallikrein | Ki | = | 1850.0 | nM | 5.73 | Inhibition of human plasma kallikrein assessed as reduction in release of p-nitr... | 27073051 |
| Tissue-type plasminogen activator | Ki | = | 10500.0 | nM | 4.98 | Inhibition of human TPA assessed as reduction in release of p-nitroaniline after... | 27073051 |
| Plasminogen | Ki | = | 12540.0 | nM | 4.9 | Inhibition of human plasmin assessed as reduction in release of p-nitroaniline a... | 27073051 |
| Unchecked | Ki | = | 29540.0 | nM | 4.53 | Inhibition of human coagulation chymotrypsin assessed as reduction in release of... | 27073051 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27073051 | 10.1016/j.bmc.2016.03.062 | Canis familiaris | 7 |
| 27073051 | 10.1016/j.bmc.2016.03.062 | Unchecked | 3 |
| 27073051 | 10.1016/j.bmc.2016.03.062 | Plasma kallikrein | 1 |
| 29501396 | 10.1016/j.bmcl.2018.02.049 | Canis familiaris | 1 |
| 29501396 | 10.1016/j.bmcl.2018.02.049 | Plasma | 1 |
| 29501396 | 10.1016/j.bmcl.2018.02.049 | Coagulation factor XI | 1 |
| 27073051 | 10.1016/j.bmc.2016.03.062 | Urokinase-type plasminogen activator | 1 |
| 27073051 | 10.1016/j.bmc.2016.03.062 | Tissue-type plasminogen activator | 1 |
| 27073051 | 10.1016/j.bmc.2016.03.062 | Plasminogen | 1 |
| 27073051 | 10.1016/j.bmc.2016.03.062 | Vitamin K-dependent protein C | 1 |
| 27073051 | 10.1016/j.bmc.2016.03.062 | Coagulation factor XI | 1 |
| 27073051 | 10.1016/j.bmc.2016.03.062 | Trypsin | 1 |
| 27073051 | 10.1016/j.bmc.2016.03.062 | Prothrombin | 1 |
| 27073051 | 10.1016/j.bmc.2016.03.062 | Coagulation factor X | 1 |
| 27073051 | 10.1016/j.bmc.2016.03.062 | Coagulation factor IX | 1 |
| 27073051 | 10.1016/j.bmc.2016.03.062 | Coagulation factor VII | 1 |
| 27073051 | 10.1016/j.bmc.2016.03.062 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine