Compound Detail
CHEMBL398380
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O=C(N[C@H]1CCCC[C@H]1NC(=O)c1ccc2c(Cl)c[nH]c2c1)c1ccc(-n2ccccc2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL398380 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMRPPULYFDNTHJ-XZOQPEGZSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
489.0
MW (Da)
4.44
ALogP
4
HBA
3
HBD
96.0
PSA (Ų)
0.39
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 9.17 | 9.17 | 0.7 | 2 |
| Tissue-type plasminogen activator CHEMBL1873 | Ki | 5.26 | 5.26 | 5502.0 | 1 |
| Plasma kallikrein CHEMBL2000 | Ki | 5.07 | 5.07 | 8458.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.67 | nM | 9.17 | Inhibition of human factor 10a | 17588746 |
| Coagulation factor X | Ki | = | 0.67 | nM | 9.17 | Inhibition of factor 10a | 20503967 |
| Tissue-type plasminogen activator | Ki | = | 5502.0 | nM | 5.26 | Inhibition of human tPA | 17588746 |
| Plasma kallikrein | Ki | = | 8458.0 | nM | 5.07 | Inhibition of human plasma kallikrein | 17588746 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17588746 | 10.1016/j.bmcl.2007.06.029 | Unchecked | 2 |
| 17588746 | 10.1016/j.bmcl.2007.06.029 | Coagulation factor X | 1 |
| 17588746 | 10.1016/j.bmcl.2007.06.029 | Plasma | 1 |
| 17588746 | 10.1016/j.bmcl.2007.06.029 | Prothrombin | 1 |
| 17588746 | 10.1016/j.bmcl.2007.06.029 | Trypsin | 1 |
| 17588746 | 10.1016/j.bmcl.2007.06.029 | Coagulation factor VII | 1 |
| 17588746 | 10.1016/j.bmcl.2007.06.029 | Coagulation factor XI | 1 |
| 17588746 | 10.1016/j.bmcl.2007.06.029 | Plasminogen | 1 |
| 17588746 | 10.1016/j.bmcl.2007.06.029 | Tissue-type plasminogen activator | 1 |
| 17588746 | 10.1016/j.bmcl.2007.06.029 | Urokinase-type plasminogen activator | 1 |
| 17588746 | 10.1016/j.bmcl.2007.06.029 | Plasma kallikrein | 1 |
| 20503967 | 10.1021/jm100146h | Coagulation factor X | 1 |
| 20503967 | 10.1021/jm100146h | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine