Compound Detail
CHEMBL5423577
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Basic Information
| ChEMBL ID | CHEMBL5423577 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHKJRDIGNLTDKT-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
395.0
MW (Da)
4.54
ALogP
6
HBA
2
HBD
59.0
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.75
IC50 1 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 6.12 | 6.12 | 760.0 | 1 |
| Plasma CHEMBL613424 | EC50 | 4.75 | 4.75 | 18000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 21.0 | mL.min-1.g-1 | Mus musculus |
| T1/2 | 18.33 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 760.0 | nM | 6.12 | Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated ... | 36462436 |
| Plasma | EC50 | = | 18000.0 | nM | 4.75 | Anticoagulant activity in human platelet-poor plasma assessed as endogenous thro... | 36462436 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36462436 | 10.1016/j.ejmech.2022.114855 | ADMET | 2 |
| 36462436 | 10.1016/j.ejmech.2022.114855 | Prothrombin | 1 |
| 36462436 | 10.1016/j.ejmech.2022.114855 | Plasma | 1 |
| 36462436 | 10.1016/j.ejmech.2022.114855 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine