Compound Detail
CHEMBL404728
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CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1ccccn1
Basic Information
| ChEMBL ID | CHEMBL404728 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | MUPVIGHETAMQEU-BDTNDASRSA-N |
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
493.6
MW (Da)
0.83
ALogP
6
HBA
5
HBD
153.3
PSA (Ų)
0.13
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 7.14
IC50 1 meas. best 6.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine protease 1 CHEMBL3769 | Ki | 7.14 | 7.14 | 73.0 | 2 |
| Unchecked CHEMBL612545 | Ki | 7.14 | 7.14 | 73.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 7.07 | 7.07 | 85.0 | 4 |
| Prothrombin CHEMBL204 | IC50 | 6.03 | 6.03 | 930.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine protease 1 | Ki | = | 73.0 | nM | 7.14 | Inhibition of bovine trypsin | 8759623 |
| Serine protease 1 | Ki | = | 73.0 | nM | 7.14 | Binding affinity against bovine trypsin | 15771442 |
| Unchecked | Ki | = | 73.0 | nM | 7.14 | Inhibition of bovine trypsin | 18053726 |
| Prothrombin | Ki | = | 85.0 | nM | 7.07 | Binding affinity to human thrombin | 14761180 |
| Prothrombin | Ki | = | 85.0 | nM | 7.07 | Inhibition of human alpha-thrombin. | 8759623 |
| Prothrombin | Ki | = | 85.0 | nM | 7.07 | Binding affinity determined against human alpha thrombin | 15771442 |
| Prothrombin | Ki | = | 85.0 | nM | 7.07 | Inhibition of human alpha-thrombin | 18053726 |
| Prothrombin | IC50 | = | 930.0 | nM | 6.03 | Inhibitory concentration against human alpha thrombin | 15771442 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15771442 | 10.1021/jm0303857 | Prothrombin | 2 |
| 14761180 | 10.1021/jm030493t | Prothrombin | 1 |
| 14761180 | 10.1021/jm030493t | Thrombin & trypsin | 1 |
| 8759623 | 10.1021/jm9603274 | Prothrombin | 1 |
| 8759623 | 10.1021/jm9603274 | Serine protease 1 | 1 |
| 8759623 | 10.1021/jm9603274 | Unchecked | 1 |
| 15771442 | 10.1021/jm0303857 | Serine protease 1 | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Prothrombin | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine