Compound Detail
CHEMBL282830
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N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)c1nc2ccccc2s1
Basic Information
| ChEMBL ID | CHEMBL282830 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQDOEYAJPUSQCH-RXYILKCJSA-N |
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
548.7
MW (Da)
1.86
ALogP
8
HBA
5
HBD
153.5
PSA (Ų)
0.11
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.57
Ki 2 meas. best 9.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 9.19 | 9.19 | 0.7 | 1 |
| Serine protease 1 CHEMBL3769 | Ki | 9.19 | 9.19 | 0.6 | 1 |
| Coagulation factor X CHEMBL244 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| Coagulation factor VII CHEMBL3991 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| Plasminogen CHEMBL3204 | IC50 | 6.38 | 6.38 | 415.0 | 1 |
| Tissue-type plasminogen activator CHEMBL1873 | IC50 | 6.3 | 6.3 | 495.0 | 1 |
| Urokinase-type plasminogen activator CHEMBL3286 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| Protein kinase C (PKC) CHEMBL2093867 | IC50 | 5.48 | 5.48 | 3320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.65 | nM | 9.19 | Inhibitory concentration against thrombin. | 10212122 |
| Serine protease 1 | Ki | = | 0.64 | nM | 9.19 | Inhibitory concentration against trypsin. | 10212122 |
| Coagulation factor X | IC50 | = | 270.0 | nM | 6.57 | Inhibitory concentration against Coagulation factor Xa | 10212122 |
| Coagulation factor VII | IC50 | = | 270.0 | nM | 6.57 | Inhibitory concentration against coagulation factor VIIa | 10212122 |
| Plasminogen | IC50 | = | 415.0 | nM | 6.38 | Inhibitory concentration against plasmin | 10212122 |
| Tissue-type plasminogen activator | IC50 | = | 495.0 | nM | 6.3 | Inhibitory concentration against Tissue type plasminogen activator | 10212122 |
| Urokinase-type plasminogen activator | IC50 | = | 600.0 | nM | 6.22 | Inhibitory concentration against Urokinase-type plasminogen activator | 10212122 |
| Protein kinase C (PKC) | IC50 | = | 3320.0 | nM | 5.48 | Inhibition of protein kinase C | 10212122 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10212122 | 10.1021/jm980354p | Prothrombin | 2 |
| 10212122 | 10.1021/jm980354p | Serine protease 1 | 1 |
| 10212122 | 10.1021/jm980354p | Coagulation factor X | 1 |
| 10212122 | 10.1021/jm980354p | Coagulation factor VII | 1 |
| 10212122 | 10.1021/jm980354p | Protein kinase C (PKC) | 1 |
| 10212122 | 10.1021/jm980354p | Plasminogen | 1 |
| 10212122 | 10.1021/jm980354p | Urokinase-type plasminogen activator | 1 |
| 10212122 | 10.1021/jm980354p | Tissue-type plasminogen activator | 1 |
Data from ChEMBL 36 via Core Engine