Compound Detail
CHEMBL607008
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CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)B(O)O.Cl
Basic Information
| ChEMBL ID | CHEMBL607008 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KXZSMOLMRHMZDG-PWGAQZMISA-N |
| Parent Compound | CHEMBL290376 |
| Active Moiety | CHEMBL290376 |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
460.3
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 10.4
IC50 1 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 10.4 | 10.4 | 0.0 | 3 |
| Serine protease 1 CHEMBL209 | Ki | 10.35 | 10.35 | 0.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 8.05 | 8.05 | 9.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.04 | nM | 10.4 | Binding affinity towards thrombin was tested. | 9871674 |
| Prothrombin | Ki | = | 0.04 | nM | 10.4 | Binding affinity to human thrombin. | - |
| Prothrombin | Ki | = | 0.04 | nM | 10.4 | Tested for the binding affinity against thrombin | - |
| Serine protease 1 | Ki | = | 0.045 | nM | 10.35 | Tested for selectivity against trypsin | - |
| Coagulation factor X | Ki | = | 9.0 | nM | 8.05 | Binding affinity towards complement factor Xa. | 9871674 |
| Coagulation factor X | Ki | = | 9.0 | nM | 8.05 | Tested for selectivity against Coagulation factor X | - |
| Unchecked | IC50 | = | 10.0 | nM | 8.0 | Inhibition of Coagulation factor I. | 9871674 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9871674 | 10.1016/s0960-894x(98)00013-4 | Unchecked | 2 |
| 9871674 | 10.1016/s0960-894x(98)00013-4 | Prothrombin | 1 |
| 9871674 | 10.1016/s0960-894x(98)00013-4 | Coagulation factor X | 1 |
| 9871674 | 10.1016/s0960-894x(98)00013-4 | Thrombin and coagulation factor X | 1 |
| 9871674 | 10.1016/s0960-894x(98)00013-4 | Rattus norvegicus | 1 |
| - | 10.1016/0960-894X(96)00016-9 | Prothrombin | 1 |
| - | 10.1016/S0960-894X(96)00584-7 | Prothrombin | 1 |
| - | 10.1016/S0960-894X(96)00584-7 | Serine protease 1 | 1 |
| - | 10.1016/S0960-894X(96)00584-7 | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine