Compound Detail
CHEMBL95031
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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)CNC(=O)C(C)C
Basic Information
| ChEMBL ID | CHEMBL95031 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JVDCFJJMCFAUNO-GSDHBNRESA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
552.7
MW (Da)
2.51
ALogP
6
HBA
4
HBD
142.7
PSA (Ų)
0.25
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.4
Ki 1 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human rhinovirus A protease CHEMBL2857 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| Human rhinovirus sp. CHEMBL612470 | EC50 | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human rhinovirus A protease | Ki | = | 18.0 | nM | 7.75 | Binding affinity against HRV-14 3C protease. | 9667969 |
| Human rhinovirus sp. | EC50 | = | 4000.0 | nM | 5.4 | Effective concentration in HRV-14 infected H1- HeLa cells by protection assay. | 9667969 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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