Compound Detail
CHEMBL256631
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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)c2nc3ccccc3s2)CC1
Basic Information
| ChEMBL ID | CHEMBL256631 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CTKFXSVIDQTFTB-IOWQSWGASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
609.8
MW (Da)
2.69
ALogP
8
HBA
2
HBD
142.8
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 9.15 | 9.15 | 0.7 | 1 |
| Trypsin CHEMBL2095204 | Ki | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.7 | nM | 9.15 | Inhibition of human alpha-thrombin | 18053726 |
| Trypsin | Ki | = | 1400.0 | nM | 5.85 | 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