Compound Detail
CHEMBL381205
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N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCCc1c[nH]cn1)C(c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL381205 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YRUPPMIFHJOEEH-JTHBVZDNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
431.5
MW (Da)
2.22
ALogP
4
HBA
3
HBD
104.1
PSA (Ų)
0.51
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 6.7 | 6.7 | 200.0 | 1 |
| Trypsin CHEMBL2095204 | Ki | 5.64 | 5.64 | 2300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 200.0 | nM | 6.7 | Binding affinity to thrombin | 16257203 |
| Trypsin | Ki | = | 2300.0 | nM | 5.64 | Binding affinity to trypsin | 16257203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16257203 | 10.1016/j.bmcl.2005.09.083 | Prothrombin | 1 |
| 16257203 | 10.1016/j.bmcl.2005.09.083 | Trypsin | 1 |
Data from ChEMBL 36 via Core Engine