Compound Detail
CHEMBL1373768
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Basic Information
| ChEMBL ID | CHEMBL1373768 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SXAWRGSTFBQBIN-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
385.4
MW (Da)
3.65
ALogP
7
HBA
1
HBD
81.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.33
EC50 1 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 8.33 | 8.24 | 4.7 | 2 |
| Plasma CHEMBL613424 | EC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Coagulation factor X CHEMBL244 | IC50 | 5.1 | 5.1 | 7900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 4.65 | nM | 8.33 | PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay:... | - |
| Prothrombin | IC50 | = | 7.0 | nM | 8.15 | Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated ... | 36462436 |
| Plasma | EC50 | = | 1400.0 | nM | 5.85 | Anticoagulant activity in human platelet-poor plasma assessed as endogenous thro... | 36462436 |
| Coagulation factor X | IC50 | = | 7900.0 | nM | 5.1 | Inhibition of human factor Xa using S-2765 as chromogenic substrate preincubated... | 36462436 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36462436 | 10.1016/j.ejmech.2022.114855 | Prothrombin | 3 |
| 36462436 | 10.1016/j.ejmech.2022.114855 | Plasma | 2 |
| 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