Compound Detail
CHEMBL423699
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Basic Information
| ChEMBL ID | CHEMBL423699 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YAEIKQDHLCFGAA-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
432.5
MW (Da)
0.46
ALogP
6
HBA
4
HBD
151.4
PSA (Ų)
0.26
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.08
IC50 1 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL3656 | Ki | 6.08 | 6.08 | 840.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 5.75 | 5.75 | 1800.0 | 1 |
| Serine protease hepsin CHEMBL2079849 | IC50 | 5.5 | 5.5 | 3140.0 | 1 |
| Prothrombin CHEMBL4471 | Ki | 5.41 | 5.41 | 3900.0 | 1 |
| Trypsin II CHEMBL4472 | Ki | 5.25 | 5.25 | 5600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 840.0 | nM | 6.08 | Inhibitory activity against Coagulation factor X | 9784099 |
| Coagulation factor X | Ki | = | 1800.0 | nM | 5.75 | Inhibitory activity against Coagulation factor X | 9784099 |
| Serine protease hepsin | IC50 | = | 3140.0 | nM | 5.5 | Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 resid... | 29701962 |
| Prothrombin | Ki | = | 3900.0 | nM | 5.41 | Inhibitory activity against Thrombin. | 9784099 |
| Trypsin II | Ki | = | 5600.0 | nM | 5.25 | Inhibitory activity against Trypsin. | 9784099 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9784099 | 10.1021/jm980227t | Coagulation factor X | 2 |
| 9784099 | 10.1021/jm980227t | Prothrombin | 1 |
| 9784099 | 10.1021/jm980227t | Trypsin II | 1 |
| 29701962 | 10.1021/acs.jmedchem.7b01698 | Serine protease hepsin | 1 |
| 29701962 | 10.1021/acs.jmedchem.7b01698 | Urokinase-type plasminogen activator | 1 |
Data from ChEMBL 36 via Core Engine