Compound Detail
CHEMBL419332
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CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCC(=O)N(C)C
Basic Information
| ChEMBL ID | CHEMBL419332 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GKQWFHZRXINZNY-GSDHBNRESA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
552.7
MW (Da)
2.61
ALogP
6
HBA
3
HBD
133.9
PSA (Ų)
0.29
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.3
EC50 1 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human rhinovirus A protease CHEMBL2857 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.92 | 6.02 | 120.0 | 2 |
| Human rhinovirus sp. CHEMBL612470 | EC50 | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human rhinovirus A protease | Ki | = | 5.0 | nM | 8.3 | Binding affinity against HRV-14 3C protease. | 9667969 |
| Unchecked | Ki | = | 120.0 | nM | 6.92 | Inhibition of Norwalk virus recombinant His6-tagged protease using EDANS-EPDFHLQ... | 24244836 |
| Human rhinovirus sp. | EC50 | = | 1300.0 | nM | 5.89 | Effective concentration in HRV-14 infected H1- HeLa cells by protection assay. | 9667969 |
| Unchecked | Ki | = | 7500.0 | nM | 5.12 | Inhibition of Houston virus recombinant His6-tagged protease using EDANS-EPDFHLQ... | 24244836 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24244836 | 10.1039/c3md00219e | Unchecked | 3 |
| 9667969 | 10.1021/jm980071x | Human rhinovirus A protease | 1 |
| 9667969 | 10.1021/jm980071x | Human rhinovirus sp. | 1 |
| 9667969 | 10.1021/jm980071x | HeLa | 1 |
| 9667969 | 10.1021/jm980071x | ADMET | 1 |
Data from ChEMBL 36 via Core Engine