Compound Detail
CHEMBL403042
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Basic Information
| ChEMBL ID | CHEMBL403042 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRPLIGSOQUCMBC-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
13
Publications
0
Known Names
Molecular Properties
446.4
MW (Da)
2.70
ALogP
7
HBA
1
HBD
109.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 9.96 | 9.96 | 0.1 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.77 | 5.77 | 1700.0 | 1 |
| Plasma kallikrein CHEMBL2000 | Ki | 5.05 | 5.05 | 8900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.5 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 117.0 | % | Canis lupus familiaris |
| T1/2 | 5.4 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.11 | nM | 9.96 | Inhibition of human factor 10a | 18054227 |
| Unchecked | Ki | = | 1700.0 | nM | 5.77 | Inhibition of human chymotrypsin | 18054227 |
| Plasma kallikrein | Ki | = | 8900.0 | nM | 5.05 | Inhibition of human plasma kallikrein | 18054227 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18054227 | 10.1016/j.bmcl.2007.11.040 | Canis familiaris | 4 |
| 18054227 | 10.1016/j.bmcl.2007.11.040 | Plasma | 2 |
| 18054227 | 10.1016/j.bmcl.2007.11.040 | Vitamin K-dependent protein C | 1 |
| 18054227 | 10.1016/j.bmcl.2007.11.040 | Coagulation factor X | 1 |
| 18054227 | 10.1016/j.bmcl.2007.11.040 | Trypsin | 1 |
| 18054227 | 10.1016/j.bmcl.2007.11.040 | Prothrombin | 1 |
| 18054227 | 10.1016/j.bmcl.2007.11.040 | Caco-2 | 1 |
| 18054227 | 10.1016/j.bmcl.2007.11.040 | Plasma kallikrein | 1 |
| 18054227 | 10.1016/j.bmcl.2007.11.040 | Coagulation factor IX | 1 |
| 18054227 | 10.1016/j.bmcl.2007.11.040 | Tissue-type plasminogen activator | 1 |
| 18054227 | 10.1016/j.bmcl.2007.11.040 | Plasminogen | 1 |
| 18054227 | 10.1016/j.bmcl.2007.11.040 | Unchecked | 1 |
| 18054227 | 10.1016/j.bmcl.2007.11.040 | Coagulation factor XI | 1 |
Data from ChEMBL 36 via Core Engine