Compound Detail
CHEMBL180695
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Basic Information
| ChEMBL ID | CHEMBL180695 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDHLEMSKBSBEDC-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
481.0
MW (Da)
5.42
ALogP
6
HBA
1
HBD
63.3
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.57
IC50 1 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 7.57 | 7.57 | 27.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 5.75 | 5.75 | 1790.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.08 | 5.08 | 8220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 27.0 | nM | 7.57 | Inhibitory activity against serine protease factor Xa | 15261269 |
| Prothrombin | IC50 | = | 1790.0 | nM | 5.75 | Inhibitory concentration in dilute prothrombin time assay | 15261269 |
| Prothrombin | Ki | = | 8220.0 | nM | 5.08 | Inhibitory activity against coagulation factor II (thrombin) | 15261269 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15261269 | 10.1016/j.bmcl.2004.06.019 | Prothrombin | 3 |
| 15261269 | 10.1016/j.bmcl.2004.06.019 | Coagulation factor X | 1 |
| 15261269 | 10.1016/j.bmcl.2004.06.019 | Trypsin | 1 |
| 15261269 | 10.1016/j.bmcl.2004.06.019 | Kallikrein-1 | 1 |
| 15261269 | 10.1016/j.bmcl.2004.06.019 | Tissue-type plasminogen activator | 1 |
| 15261269 | 10.1016/j.bmcl.2004.06.019 | Tissue factor | 1 |
Data from ChEMBL 36 via Core Engine