Compound Detail
CHEMBL1575426
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Basic Information
| ChEMBL ID | CHEMBL1575426 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLUMVCNEFHTQHD-UHFFFAOYSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
295.3
MW (Da)
1.62
ALogP
7
HBA
1
HBD
95.9
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 6.31 | 6.2 | 486.1 | 2 |
| Coagulation factor XII CHEMBL2821 | IC50 | 6.17 | 5.7725 | 680.0 | 4 |
| Unchecked CHEMBL612545 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 486.07 | nM | 6.31 | PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay:... | - |
| Coagulation factor XII | IC50 | = | 680.0 | nM | 6.17 | Inhibition of human factor 12a using Boc-Gly-Gln-Arg-AMC substrate incubated for... | 28918098 |
| Prothrombin | IC50 | = | 820.0 | nM | 6.09 | Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated ... | 36462436 |
| Coagulation factor XII | IC50 | = | 1850.0 | nM | 5.73 | Inhibition of human factor 12a using Boc-Gly-Gln-Arg-AMC substrate incubated for... | 28918098 |
| Coagulation factor XII | IC50 | = | 2430.0 | nM | 5.61 | Inhibition of human factor 12a using Boc-Gly-Gln-Arg-AMC substrate incubated for... | 28918098 |
| Coagulation factor XII | IC50 | = | 2630.0 | nM | 5.58 | Inhibition of human factor 12a using Boc-Gly-Gln-Arg-AMC substrate incubated for... | 28918098 |
| Unchecked | IC50 | = | 50000.0 | nM | 4.3 | Inhibition of bovine trypsin using S-2765 as chromogenic substrate preincubated ... | 36462436 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28918098 | 10.1016/j.ejmech.2017.08.056 | Coagulation factor XII | 4 |
| 36462436 | 10.1016/j.ejmech.2022.114855 | Prothrombin | 1 |
| 36462436 | 10.1016/j.ejmech.2022.114855 | Coagulation factor X | 1 |
| 36462436 | 10.1016/j.ejmech.2022.114855 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine