Compound Detail
CHEMBL3085115
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Cc1ccc(S(=O)(=O)Nc2ccc(C)n(CC(=O)NC[C@H]3CC[C@H](N)CC3)c2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL3085115 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZMFLYRYPNJTGRJ-IYARVYRRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
446.6
MW (Da)
1.90
ALogP
6
HBA
3
HBD
123.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 7.33 | 7.33 | 47.0 | 1 |
| Serine protease 1 CHEMBL209 | Ki | 5.68 | 5.68 | 2100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 47.0 | nM | 7.33 | Binding affinity against human thrombin | - |
| Serine protease 1 | Ki | = | 2100.0 | nM | 5.68 | Binding affinity against human trypsin | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00257-6 | Prothrombin | 1 |
| - | 10.1016/S0960-894X(97)00257-6 | Serine protease 1 | 1 |
Data from ChEMBL 36 via Core Engine