Compound Detail
CHEMBL358959
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CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)c1nc2ccccc2s1
Basic Information
| ChEMBL ID | CHEMBL358959 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ASUOWLGURVYGCC-KCHLEUMXSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
657.8
MW (Da)
4.30
ALogP
8
HBA
4
HBD
169.6
PSA (Ų)
0.13
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.77
Ki 1 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human rhinovirus sp. CHEMBL612470 | Ki | 5.46 | 5.46 | 3500.0 | 1 |
| Human rhinovirus sp. CHEMBL612470 | EC50 | 4.77 | 4.77 | 17000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human rhinovirus sp. | Ki | = | 3500.0 | nM | 5.46 | Compound was evaluated for the inhibition of human rhinovirus 3C protease (3CP) | 10636240 |
| Human rhinovirus sp. | EC50 | = | 17000.0 | nM | 4.77 | Compound was evaluated for in vitro effective concentration against HRV serotype... | 10636240 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10636240 | 10.1016/s0960-894x(99)00587-9 | Human rhinovirus sp. | 3 |
Data from ChEMBL 36 via Core Engine