Compound Detail
CHEMBL318304
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CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)c(C(C)C)c1
Basic Information
| ChEMBL ID | CHEMBL318304 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OBICCCFHLMVXDQ-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
619.9
MW (Da)
3.33
ALogP
6
HBA
3
HBD
153.7
PSA (Ų)
0.26
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL4471 | Ki | 6.55 | 6.55 | 280.0 | 1 |
| Trypsin II CHEMBL4472 | Ki | 6.21 | 6.11 | 620.0 | 2 |
| Plasminogen CHEMBL1801 | Ki | 5.19 | 5.145 | 6400.0 | 2 |
| Coagulation factor X CHEMBL3656 | Ki | 5.13 | 5.13 | 7400.0 | 1 |
| Urokinase-type plasminogen activator CHEMBL3286 | Ki | 4.72 | 4.72 | 19000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 280.0 | nM | 6.55 | Inhibitory activity against thrombin | 9301673 |
| Trypsin II | Ki | = | 620.0 | nM | 6.21 | Tested for inhibition of trypsin | 10560742 |
| Trypsin II | Ki | = | 980.0 | nM | 6.01 | Inhibitory activity against trypsin | 9301673 |
| Plasminogen | Ki | = | 6400.0 | nM | 5.19 | Inhibitory activity against plasmin | 9301673 |
| Coagulation factor X | Ki | = | 7400.0 | nM | 5.13 | Inhibitory activity against coagulation factor X. | 9301673 |
| Plasminogen | Ki | = | 8000.0 | nM | 5.1 | Tested for inhibition of plasmin | 10560742 |
| Urokinase-type plasminogen activator | Ki | = | 19000.0 | nM | 4.72 | Tested for inhibition of plasminogen activator urokinase (microPa) | 10560742 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10560742 | 10.1016/s0960-894x(99)00541-7 | Urokinase-type plasminogen activator | 1 |
| 10560742 | 10.1016/s0960-894x(99)00541-7 | Plasminogen | 1 |
| 10560742 | 10.1016/s0960-894x(99)00541-7 | Trypsin II | 1 |
| 9301673 | 10.1021/jm960668h | Prothrombin | 1 |
| 9301673 | 10.1021/jm960668h | Coagulation factor X | 1 |
| 9301673 | 10.1021/jm960668h | Plasminogen | 1 |
| 9301673 | 10.1021/jm960668h | Trypsin II | 1 |
Data from ChEMBL 36 via Core Engine