Compound Detail
CHEMBL333678
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COc1ccc2ccc(S(=O)(=O)N(C)[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
Basic Information
| ChEMBL ID | CHEMBL333678 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKGPGDSCCKKTNT-QFIPXVFZSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
466.6
MW (Da)
2.55
ALogP
5
HBA
2
HBD
116.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 7.66 | 7.66 | 22.0 | 3 |
| Trypsin II CHEMBL4472 | Ki | 6.16 | 6.155 | 700.0 | 2 |
| Prothrombin CHEMBL204 | Ki | 5.98 | 5.97 | 1051.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 22.0 | nM | 7.66 | Compound was evaluated for the inhibition of human Coagulation factor Xa | 10479288 |
| Coagulation factor X | Ki | = | 22.0 | nM | 7.66 | Inhibition of human coagulation factor Xa | 10479289 |
| Coagulation factor X | Ki | = | 22.0 | nM | 7.66 | Inhibition of factor 10a | 20503967 |
| Trypsin II | Ki | = | 700.0 | nM | 6.16 | Inhibitory activity against bovine pancreatic trypsin | 10479288 |
| Trypsin II | Ki | = | 704.0 | nM | 6.15 | Inhibition of bovine pancreatic trypsin | 10479289 |
| Prothrombin | Ki | = | 1051.0 | nM | 5.98 | Inhibition of human coagulation factor II | 10479289 |
| Prothrombin | Ki | = | 1100.0 | nM | 5.96 | Inhibition of human thrombin | 10479288 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20503967 | 10.1021/jm100146h | Unchecked | 2 |
| 10479288 | 10.1021/jm990040h | Coagulation factor X | 1 |
| 10479288 | 10.1021/jm990040h | Prothrombin | 1 |
| 10479288 | 10.1021/jm990040h | Trypsin II | 1 |
| 10479289 | 10.1021/jm990041+ | Coagulation factor X | 1 |
| 10479289 | 10.1021/jm990041+ | Prothrombin | 1 |
| 10479289 | 10.1021/jm990041+ | Trypsin II | 1 |
| 20503967 | 10.1021/jm100146h | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine