Compound Detail
CHEMBL40854
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Cc1cc(-c2ccccc2S(=O)(=O)NC(C)(C)C)ccc1C(=O)N[C@@H](CCCN=C(N)N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
Basic Information
| ChEMBL ID | CHEMBL40854 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VOFJPFCXDXPLBO-KEUABWTOSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
637.7
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.68
IC50 1 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 9.68 | 9.68 | 0.2 | 2 |
| Serine protease 1 CHEMBL209 | Ki | 9.15 | 9.15 | 0.7 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.21 | nM | 9.68 | Inhibition of thrombin | - |
| Prothrombin | Ki | = | 0.21 | nM | 9.68 | Binding affinity against Thrombin. | 10669559 |
| Serine protease 1 | Ki | = | 0.7 | nM | 9.15 | Inhibition of trypsin | - |
| Serine protease 1 | Ki | = | 0.7 | nM | 9.15 | Binding affinity against Trypsin | 10669559 |
| Unchecked | IC50 | = | 140.0 | nM | 6.85 | In vitro inhibitory concentration expressed as thrombin time of the compound | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00254-0 | Prothrombin | 1 |
| - | 10.1016/S0960-894X(97)00254-0 | Serine protease 1 | 1 |
| - | 10.1016/S0960-894X(97)00254-0 | Unchecked | 1 |
| 10669559 | 10.1021/jm990412m | Prothrombin | 1 |
| 10669559 | 10.1021/jm990412m | Serine protease 1 | 1 |
Data from ChEMBL 36 via Core Engine