Compound Detail
CHEMBL332121
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COC(=O)COc1ccc(C(=N)N)cc1CN1CC[C@H](NS(=O)(=O)c2ccc3ccc(OC)cc3c2)C1=O
Basic Information
| ChEMBL ID | CHEMBL332121 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HHGGWCFPUIXQJD-QFIPXVFZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
540.6
MW (Da)
1.76
ALogP
8
HBA
3
HBD
161.1
PSA (Ų)
0.20
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 8.1 | 8.1 | 8.0 | 1 |
| Trypsin II CHEMBL4472 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 6.58 | 6.58 | 263.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 8.0 | nM | 8.1 | Inhibition of human coagulation factor Xa | 10479289 |
| Trypsin II | Ki | = | 12.0 | nM | 7.92 | Inhibition of bovine pancreatic trypsin | 10479289 |
| Prothrombin | Ki | = | 263.0 | nM | 6.58 | Inhibition of human coagulation factor II | 10479289 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10479289 | 10.1021/jm990041+ | Coagulation factor X | 1 |
| 10479289 | 10.1021/jm990041+ | Prothrombin | 1 |
| 10479289 | 10.1021/jm990041+ | Trypsin II | 1 |
Data from ChEMBL 36 via Core Engine