Compound Detail
CHEMBL27852
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N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCC2CC[C@@](N)(Cc3ccccc3)CN21)C(=O)c1nc2ccccc2s1
Basic Information
| ChEMBL ID | CHEMBL27852 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MJPRZTFMWHJGMK-FFILHAAMSA-N |
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
547.7
MW (Da)
2.79
ALogP
7
HBA
5
HBD
150.2
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 7.71
Ki 3 meas. best 9.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine protease 1 CHEMBL3769 | Ki | 9.64 | 9.64 | 0.2 | 1 |
| Prothrombin CHEMBL204 | Ki | 9.07 | 8.535 | 0.8 | 2 |
| Coagulation factor X CHEMBL244 | IC50 | 7.71 | 7.71 | 19.3 | 1 |
| Tissue-type plasminogen activator CHEMBL1873 | IC50 | 7.03 | 7.03 | 93.0 | 1 |
| Coagulation factor VII CHEMBL3991 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Plasminogen CHEMBL3204 | IC50 | 6.6 | 6.6 | 251.0 | 1 |
| Urokinase-type plasminogen activator CHEMBL3286 | IC50 | 6.47 | 6.47 | 335.0 | 1 |
| Protein kinase C (PKC) CHEMBL2093867 | IC50 | 5.9 | 5.9 | 1250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine protease 1 | Ki | = | 0.23 | nM | 9.64 | Inhibitory concentration against trypsin. | 10212122 |
| Prothrombin | Ki | = | 0.85 | nM | 9.07 | Inhibitory concentration against thrombin. | 10212122 |
| Prothrombin | Ki | = | 10.0 | nM | 8.0 | Inhibitory concentration against thrombin. | 10212122 |
| Coagulation factor X | IC50 | = | 19.3 | nM | 7.71 | Inhibitory concentration against Coagulation factor Xa | 10212122 |
| Tissue-type plasminogen activator | IC50 | = | 93.0 | nM | 7.03 | Inhibitory concentration against Tissue type plasminogen activator | 10212122 |
| Coagulation factor VII | IC50 | = | 200.0 | nM | 6.7 | Inhibitory concentration against coagulation factor VIIa | 10212122 |
| Plasminogen | IC50 | = | 251.0 | nM | 6.6 | Inhibitory concentration against plasmin | 10212122 |
| Urokinase-type plasminogen activator | IC50 | = | 335.0 | nM | 6.47 | Inhibitory concentration against Urokinase-type plasminogen activator | 10212122 |
| Protein kinase C (PKC) | IC50 | = | 1250.0 | nM | 5.9 | Inhibition of protein kinase C | 10212122 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10212122 | 10.1021/jm980354p | Prothrombin | 4 |
| 10212122 | 10.1021/jm980354p | Serine protease 1 | 2 |
| 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