Compound Detail
CHEMBL401696
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N[C@H]1CC[C@H]([C@H](NC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)Cc4ccccc4)CC(=O)N32)C(=O)c2nccs2)CC1
Basic Information
| ChEMBL ID | CHEMBL401696 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZQIICAYGKMHGV-JSSYZSAGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
559.7
MW (Da)
1.53
ALogP
8
HBA
2
HBD
142.8
PSA (Ų)
0.47
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 8.49 | 8.49 | 3.2 | 1 |
| Trypsin CHEMBL2095204 | Ki | 5.1 | 5.1 | 8000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 3.2 | nM | 8.49 | Inhibition of human alpha-thrombin | 18053726 |
| Trypsin | Ki | = | 8000.0 | nM | 5.1 | Inhibition of human trypsin | 18053726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18053726 | 10.1016/j.bmc.2007.11.015 | Prothrombin | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Trypsin | 1 |
Data from ChEMBL 36 via Core Engine