Compound Detail
CHEMBL173994
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COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C2=NCCO2)c1Cl
Basic Information
| ChEMBL ID | CHEMBL173994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FBXIHZSULWMHJY-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
5
PK Parameters
16
Publications
0
Known Names
Molecular Properties
568.9
MW (Da)
5.43
ALogP
8
HBA
2
HBD
105.2
PSA (Ų)
0.39
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 9.82 | 9.82 | 0.1 | 1 |
| Coagulation factor X CHEMBL3755 | Ki | 9.54 | 9.54 | 0.3 | 1 |
| Plasma kallikrein CHEMBL2000 | Ki | 7.43 | 7.43 | 37.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 7.05 | 7.05 | 90.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.8 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 3339.95 | nM | Canis lupus familiaris |
| F | 40.0 | % | Canis lupus familiaris |
| F | 56.0 | % | Canis lupus familiaris |
| T1/2 | 3.2 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.15 | nM | 9.82 | Inhibition of dog F10a | 17536795 |
| Coagulation factor X | Ki | = | 0.29 | nM | 9.54 | Inhibition of rat F10a | 17536795 |
| Plasma kallikrein | Ki | = | 37.0 | nM | 7.43 | Inhibition of human kallikrein | 17536795 |
| Prothrombin | Ki | = | 90.0 | nM | 7.05 | Inhibition of human F2a | 17536795 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17536795 | 10.1021/jm070125f | Canis familiaris | 8 |
| 17536795 | 10.1021/jm070125f | Plasma | 3 |
| 17536795 | 10.1021/jm070125f | Unchecked | 3 |
| 17536795 | 10.1021/jm070125f | Coagulation factor X | 2 |
| 15013007 | 10.1016/j.bmcl.2003.11.080 | Rattus norvegicus | 1 |
| 15013007 | 10.1016/j.bmcl.2003.11.080 | Canis familiaris | 1 |
| 17536795 | 10.1021/jm070125f | Prothrombin | 1 |
| 17536795 | 10.1021/jm070125f | Trypsin | 1 |
| 17536795 | 10.1021/jm070125f | Tissue-type plasminogen activator | 1 |
| 17536795 | 10.1021/jm070125f | Plasma kallikrein | 1 |
| 17536795 | 10.1021/jm070125f | Coagulation factor XI | 1 |
| 17536795 | 10.1021/jm070125f | Urokinase-type plasminogen activator | 1 |
| 17536795 | 10.1021/jm070125f | Coagulation factor V | 1 |
| 17536795 | 10.1021/jm070125f | Plasminogen | 1 |
| 17536795 | 10.1021/jm070125f | Cathepsin G | 1 |
| 17536795 | 10.1021/jm070125f | Neutrophil elastase | 1 |
Data from ChEMBL 36 via Core Engine