Compound Detail
CHEMBL440733
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Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)n(-c2cccc(C(=N)N)c2)n1
Basic Information
| ChEMBL ID | CHEMBL440733 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQBWJCOPHBBJEE-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
473.6
MW (Da)
3.79
ALogP
6
HBA
3
HBD
130.9
PSA (Ų)
0.29
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.89
IC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypsin CHEMBL2095204 | Ki | 7.89 | 7.89 | 13.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 6.75 | 6.75 | 180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypsin | Ki | = | 13.0 | nM | 7.89 | In vitro activity against human trypsin. | 11170646 |
| Prothrombin | Ki | = | 180.0 | nM | 6.75 | In vitro activity against human thrombin. | 11170646 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11170646 | 10.1021/jm000409z | Coagulation factor X | 1 |
| 11170646 | 10.1021/jm000409z | Prothrombin | 1 |
| 11170646 | 10.1021/jm000409z | Trypsin | 1 |
| - | 10.1039/C1MD00213A | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine