Compound Detail
CHEMBL141782
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Cc1c(C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)c(C)c2c1OC(C)(C)CC2
Basic Information
| ChEMBL ID | CHEMBL141782 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ONUNOWVVELQNRN-DEOSSOPVSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
619.8
MW (Da)
1.99
ALogP
7
HBA
3
HBD
163.0
PSA (Ų)
0.30
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL4471 | Ki | 8.13 | 8.13 | 7.4 | 1 |
| Serine protease 1 CHEMBL3769 | Ki | 6.12 | 6.12 | 760.3 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 4.13 | 4.13 | 74131.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 7.413 | nM | 8.13 | Binding affinity towards thrombin | 9986717 |
| Serine protease 1 | Ki | = | 760.33 | nM | 6.12 | Binding affinity towards trypsin | 9986717 |
| Coagulation factor X | Ki | = | 74131.02 | nM | 4.13 | Binding affinity towards Coagulation factor Xa | 9986717 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9986717 | 10.1021/jm981062r | Prothrombin | 1 |
| 9986717 | 10.1021/jm981062r | Serine protease 1 | 1 |
| 9986717 | 10.1021/jm981062r | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine