Compound Detail
CHEMBL450578
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O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(C2(CN3CCCC3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL450578 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GSQQRIKCCGDNLT-VQTJNVASSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
472.1
MW (Da)
4.61
ALogP
4
HBA
2
HBD
61.4
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 9.29 | 9.29 | 0.5 | 2 |
| Prothrombin CHEMBL204 | Ki | 5.44 | 5.44 | 3601.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.51 | nM | 9.29 | Inhibition of human factor 10a | 17588746 |
| Coagulation factor X | Ki | = | 0.51 | nM | 9.29 | Inhibition of factor 10a | 20503967 |
| Prothrombin | Ki | = | 3601.0 | nM | 5.44 | Inhibition of human thrombin | 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