Compound Detail
CHEMBL289920
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CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)n1cccc(NC(=O)c2cc(C)on2)c1=O
Basic Information
| ChEMBL ID | CHEMBL289920 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DPSADWBPDLMTOY-BCDMVZSVSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
593.6
MW (Da)
2.45
ALogP
9
HBA
3
HBD
161.6
PSA (Ų)
0.21
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human rhinovirus A protease CHEMBL2857 | EC50 | 8.7 | 8.3067 | 2.0 | 3 |
| rhinovirus B14 CHEMBL613759 | EC50 | 8.7 | 8.7 | 2.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human rhinovirus A protease | EC50 | = | 2.0 | nM | 8.7 | Inhibition of HRV Protease 3CP (serotype 14). | 11931615 |
| rhinovirus B14 | EC50 | = | 2.0 | nM | 8.7 | Antiviral activity against HRV-14 infected in H1HeLa cells after 2 days by XTT a... | 27234148 |
| Human rhinovirus A protease | EC50 | = | 4.0 | nM | 8.4 | antirhinoviral activity against HRV Protease 3CP (serotype 10) | 11931615 |
| Human rhinovirus A protease | EC50 | = | 15.0 | nM | 7.82 | antirhinoviral activity against HRV Protease 3CP (serotype 1A) | 11931615 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11931615 | 10.1021/jm010469k | Human rhinovirus A protease | 7 |
| 11931615 | 10.1021/jm010469k | ADMET | 1 |
| 27234148 | 10.1016/j.bmcl.2016.05.036 | Plasma | 1 |
| 27234148 | 10.1016/j.bmcl.2016.05.036 | rhinovirus B14 | 1 |
Data from ChEMBL 36 via Core Engine