Compound Detail
CHEMBL322444
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Cc1ccc(S(=O)(=O)N/C(N)=N\CCC[C@@H](NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)OCc2ccccc2)C(O)c2nc3ccccc3s2)cc1
Basic Information
| ChEMBL ID | CHEMBL322444 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDHZCIYLIIEAJR-KDCFFXEKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
840.0
MW (Da)
5.07
ALogP
10
HBA
4
HBD
196.6
PSA (Ų)
0.06
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 4.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 4.8 | 4.8 | 16000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 16000.0 | nM | 4.8 | Inhibition of human alpha-thrombin. | 8759623 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8759623 | 10.1021/jm9603274 | Prothrombin | 1 |
| 8759623 | 10.1021/jm9603274 | Serine protease 1 | 1 |
Data from ChEMBL 36 via Core Engine