Compound Detail
CHEMBL106111
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N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C=O)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL106111 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CCIUEYWVRCQMRD-QHCPKHFHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
493.6
MW (Da)
1.31
ALogP
5
HBA
3
HBD
136.7
PSA (Ų)
0.25
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL4471 | Ki | 5.8 | 5.8 | 1600.0 | 1 |
| Trypsin II CHEMBL4472 | Ki | 4.96 | 4.96 | 11100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 1600.0 | nM | 5.8 | Inhibitory activity against thrombin | 9301673 |
| Trypsin II | Ki | = | 11100.0 | nM | 4.96 | Inhibitory activity against trypsin | 9301673 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9301673 | 10.1021/jm960668h | Prothrombin | 1 |
| 9301673 | 10.1021/jm960668h | Trypsin II | 1 |
Data from ChEMBL 36 via Core Engine