Compound Detail
CHEMBL256027
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Cn1nnnc1C(=O)[C@@H](NC(=O)[C@@H]1CC[C@H]2CN(S(=O)(=O)Cc3ccccc3)CC(=O)N21)[C@H]1CC[C@H](N)CC1
Basic Information
| ChEMBL ID | CHEMBL256027 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DFDTTXLYOCLPSE-HVAMYJMISA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
558.7
MW (Da)
-0.40
ALogP
10
HBA
2
HBD
173.5
PSA (Ų)
0.41
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Trypsin CHEMBL2095204 | Ki | 4.46 | 4.46 | 35000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 5.0 | nM | 8.3 | Inhibition of human alpha-thrombin | 18053726 |
| Trypsin | Ki | = | 35000.0 | nM | 4.46 | 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