Compound Detail
CHEMBL392297
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CCS(=O)(=O)N1C[C@H](NC(=O)c2ccc(-n3ccccc3=O)cc2)[C@H](NC(=O)c2ccc(Cl)s2)C1
Basic Information
| ChEMBL ID | CHEMBL392297 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YPEJQZNLCKSDCY-ZWKOTPCHSA-N |
3
Targets
3
Activities
1
Assay Types
5
PK Parameters
16
Publications
0
Known Names
Molecular Properties
535.0
MW (Da)
2.11
ALogP
7
HBA
2
HBD
117.6
PSA (Ų)
0.48
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 9.19 | 9.19 | 0.6 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.4 | 5.4 | 3950.0 | 1 |
| Coagulation factor XI CHEMBL2820 | Ki | 5.17 | 5.17 | 6680.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | - | nmol/mg/min | Homo sapiens |
| CL | 25.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 16.0 | % | Canis lupus familiaris |
| T1/2 | 0.7 | hr | Canis lupus familiaris |
| T1/2 | 1.3 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.64 | nM | 9.19 | Inhibition of human factor 10a | 17643988 |
| Prothrombin | Ki | = | 3950.0 | nM | 5.4 | Inhibition of human thrombin | 17643988 |
| Coagulation factor XI | Ki | = | 6680.0 | nM | 5.17 | Inhibition of human factor 11a | 17643988 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17643988 | 10.1016/j.bmcl.2007.07.020 | Canis familiaris | 5 |
| 17643988 | 10.1016/j.bmcl.2007.07.020 | Coagulation factor X | 1 |
| 17643988 | 10.1016/j.bmcl.2007.07.020 | Plasma | 1 |
| 17643988 | 10.1016/j.bmcl.2007.07.020 | Liver microsomes | 1 |
| 17643988 | 10.1016/j.bmcl.2007.07.020 | Coagulation factor VII | 1 |
| 17643988 | 10.1016/j.bmcl.2007.07.020 | Unchecked | 1 |
| 17643988 | 10.1016/j.bmcl.2007.07.020 | Plasma kallikrein | 1 |
| 17643988 | 10.1016/j.bmcl.2007.07.020 | Trypsin | 1 |
| 17643988 | 10.1016/j.bmcl.2007.07.020 | Vitamin K-dependent protein C | 1 |
| 17643988 | 10.1016/j.bmcl.2007.07.020 | Coagulation factor XI | 1 |
| 17643988 | 10.1016/j.bmcl.2007.07.020 | Plasminogen | 1 |
| 17643988 | 10.1016/j.bmcl.2007.07.020 | Tissue-type plasminogen activator | 1 |
| 17643988 | 10.1016/j.bmcl.2007.07.020 | Urokinase-type plasminogen activator | 1 |
| 17643988 | 10.1016/j.bmcl.2007.07.020 | Prothrombin | 1 |
| 17643988 | 10.1016/j.bmcl.2007.07.020 | Caco-2 | 1 |
| 17643988 | 10.1016/j.bmcl.2007.07.020 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine