Compound Detail
CHEMBL293196
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CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C
Basic Information
| ChEMBL ID | CHEMBL293196 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GGKXIITZBSPCQP-IZIWAXSGSA-N |
3
Targets
7
Activities
2
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
730.0
MW (Da)
4.90
ALogP
7
HBA
5
HBD
170.3
PSA (Ų)
0.12
QED
1
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.08
Ki 1 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | Ki | 9.15 | 9.15 | 0.7 | 1 |
| Renin CHEMBL286 | IC50 | 9.08 | 8.9867 | 0.8 | 3 |
| Cathepsin D CHEMBL4106 | IC50 | 5.89 | 5.875 | 1300.0 | 2 |
| Pepsin A CHEMBL2714 | IC50 | 4.49 | 4.49 | 32700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 1.0 | % | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | Ki | = | 0.7 | nM | 9.15 | Binding affinity against aspartic protease renin. | 10669559 |
| Renin | IC50 | = | 0.83 | nM | 9.08 | Inhibition of monkey plasma renin | 2066966 |
| Renin | IC50 | = | 0.83 | nM | 9.08 | In vitro inhibition of monkey renin. | 1635057 |
| Renin | IC50 | = | 1.6 | nM | 8.8 | In vitro inhibition of human renin. | 8120867 |
| Cathepsin D | IC50 | = | 1300.0 | nM | 5.89 | Inhibitory concentration on Bovine Cathepsin D | 2066966 |
| Cathepsin D | IC50 | = | 1380.0 | nM | 5.86 | Compound was evaluated for the percent inhibition of Cathepsin D in Bovine | 1635057 |
| Pepsin A | IC50 | = | 32700.0 | nM | 4.49 | Compound was evaluated for the percent inhibition of pepsin | 1635057 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8120867 | 10.1021/jm00030a008 | Renin | 1 |
| 2066966 | 10.1021/jm00111a002 | Renin | 1 |
| 2066966 | 10.1021/jm00111a002 | Cathepsin D | 1 |
| 2066966 | 10.1021/jm00111a002 | Monkey | 1 |
| 10669559 | 10.1021/jm990412m | ADMET | 1 |
| 10669559 | 10.1021/jm990412m | Renin | 1 |
| 1635057 | 10.1021/jm00092a006 | Renin | 1 |
| 1635057 | 10.1021/jm00092a006 | Cathepsin D | 1 |
| 1635057 | 10.1021/jm00092a006 | Pepsin A | 1 |
Data from ChEMBL 36 via Core Engine