Compound Detail
CHEMBL330585
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O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)[C@@H]1CO1)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL330585 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YGMGFLWDXAOUOY-GSDHBNRESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
486.6
MW (Da)
3.61
ALogP
5
HBA
2
HBD
97.0
PSA (Ų)
0.38
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human rhinovirus A protease CHEMBL2857 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Cruzipain CHEMBL3563 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human rhinovirus A protease | IC50 | = | 10.0 | nM | 8.0 | Compound was evaluated for inhibition of Protease | 9873627 |
| Cruzipain | IC50 | = | 10.0 | nM | 8.0 | Inhibition of cruzain | 17977725 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17977725 | 10.1016/j.bmcl.2007.10.056 | Cruzipain | 2 |
| 9873627 | 10.1016/s0960-894x(98)00494-6 | Cruzipain | 1 |
| 9873627 | 10.1016/s0960-894x(98)00494-6 | Human rhinovirus A protease | 1 |
Data from ChEMBL 36 via Core Engine