Compound Detail
CHEMBL402150
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Basic Information
| ChEMBL ID | CHEMBL402150 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZEDMSBVBKUUZHF-GJZGRUSLSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
430.5
MW (Da)
1.03
ALogP
6
HBA
3
HBD
143.8
PSA (Ų)
0.25
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.4
IC50 1 meas. best 4.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 8.4 | 8.06 | 4.0 | 2 |
| Prothrombin CHEMBL204 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 4.0 | nM | 8.4 | Inhibition of bovine trypsin | 18053726 |
| Unchecked | Ki | = | 19.0 | nM | 7.72 | Inhibition of human beta-tryptase | 18053726 |
| Prothrombin | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of human alpha-thrombin | 18053726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18053726 | 10.1016/j.bmc.2007.11.015 | Unchecked | 2 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine