Compound Detail
CHEMBL287423
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C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL287423 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQDDTALXSBQTQP-DTXPUJKBSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
754.9
MW (Da)
0.93
ALogP
9
HBA
4
HBD
175.5
PSA (Ų)
0.12
QED
1
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.3
IC50 3 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 9.4 | 9.16 | 0.4 | 2 |
| Cathepsin E CHEMBL3092 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| Gastricsin CHEMBL2136 | Ki | 9.05 | 9.05 | 0.9 | 1 |
| Pepsin A CHEMBL3295 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Cathepsin D CHEMBL2581 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| Cathepsin D CHEMBL4106 | IC50 | 6.79 | 6.79 | 164.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 0.4 | nM | 9.4 | Inhibitory activity against monkey renin | 8410973 |
| Cathepsin E | Ki | = | 0.5 | nM | 9.3 | Binding affinity against human cathepsin E | 8410973 |
| Gastricsin | Ki | = | 0.9 | nM | 9.05 | Binding affinity against human gastricsin | 8410973 |
| Renin | IC50 | = | 1.2 | nM | 8.92 | The concentration producing 50% inhibition of renin activity in monkey plasma wa... | 1732531 |
| Pepsin A | Ki | = | 11.0 | nM | 7.96 | Binding affinity against human pepsin | 8410973 |
| Cathepsin D | Ki | = | 18.0 | nM | 7.75 | Binding affinity against human cathepsin D | 8410973 |
| Cathepsin D | IC50 | = | 164.0 | nM | 6.79 | Inhibitory activity against bovine Cathepsin D | 1732531 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8410973 | 10.1021/jm00070a004 | Renin | 1 |
| 8410973 | 10.1021/jm00070a004 | Pepsin A | 1 |
| 8410973 | 10.1021/jm00070a004 | Gastricsin | 1 |
| 8410973 | 10.1021/jm00070a004 | Cathepsin D | 1 |
| 8410973 | 10.1021/jm00070a004 | Cathepsin E | 1 |
| 1732531 | 10.1021/jm00079a001 | Renin | 1 |
| 1732531 | 10.1021/jm00079a001 | Cathepsin D | 1 |
| 1732531 | 10.1021/jm00079a001 | No relevant target | 1 |
| 1732531 | 10.1021/jm00079a001 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine