Compound Detail
CHEMBL2373405
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CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(CC#N)nc4Cc4ccccc4[N+](=O)[O-])O[C@@]3(C)[C@H]1C2
Basic Information
| ChEMBL ID | CHEMBL2373405 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YELLYQPFWRBWSX-NYQCOFSNSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
563.5
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| Serine protease 1 CHEMBL209 | Ki | 8.08 | 8.08 | 8.4 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.7 | 5.7 | 2000.0 | 1 |
| Coagulation factor VII CHEMBL3991 | Ki | 5.52 | 5.52 | 3000.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 5.31 | 5.31 | 4900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.8 | nM | 9.1 | Inhibition against human thrombin | 9871540 |
| Serine protease 1 | Ki | = | 8.4 | nM | 8.08 | Inhibition of trypsin | 9871540 |
| Unchecked | Ki | = | 2000.0 | nM | 5.7 | Compound was tested for inhibition against Coagulation factor I | 9871540 |
| Coagulation factor VII | Ki | = | 3000.0 | nM | 5.52 | Inhibition against human Coagulation factor VII | 9871540 |
| Coagulation factor X | Ki | = | 4900.0 | nM | 5.31 | Inhibition against human coagulation factor Xa | 9871540 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9871540 | 10.1016/s0960-894x(98)00104-8 | Prothrombin | 1 |
| 9871540 | 10.1016/s0960-894x(98)00104-8 | Serine protease 1 | 1 |
| 9871540 | 10.1016/s0960-894x(98)00104-8 | Coagulation factor VII | 1 |
| 9871540 | 10.1016/s0960-894x(98)00104-8 | Coagulation factor X | 1 |
| 9871540 | 10.1016/s0960-894x(98)00104-8 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine