Compound Detail
CHEMBL5431971
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CC(C)Cc1ccc(C(C)C(=O)OC[C@H]2O[C@@](C#N)(c3ccc4c(N)ncnn34)[C@H](O)[C@@H]2O)cc1
Basic Information
| ChEMBL ID | CHEMBL5431971 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDFQJJIVCBZYRS-QRJABRHZSA-N |
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
479.5
MW (Da)
1.70
ALogP
10
HBA
3
HBD
156.0
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Murine hepatitis virus CHEMBL613733 | EC50 | 5.94 | 5.94 | 1150.0 | 1 |
| Canine coronavirus CHEMBL5291668 | EC50 | 5.85 | 5.85 | 1406.0 | 1 |
| Transmissible gastroenteritis virus CHEMBL613311 | EC50 | 5.42 | 5.42 | 3777.0 | 1 |
| Feline infectious peritonitis virus CHEMBL2367270 | EC50 | 5.13 | 5.13 | 7340.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 4.417 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Murine hepatitis virus | EC50 | = | 1150.0 | nM | 5.94 | Antiviral activity against Murine hepatitis virus-A59 infected in mouse L929 cel... | 36706621 |
| Canine coronavirus | EC50 | = | 1406.0 | nM | 5.85 | Antiviral activity against Canine coronavirus infected in CRFK cells assessed as... | 36706621 |
| Transmissible gastroenteritis virus | EC50 | = | 3777.0 | nM | 5.42 | Antiviral activity against Transmissible gastroenteritis virus infected in ST ce... | 36706621 |
| Feline infectious peritonitis virus | EC50 | = | 7340.0 | nM | 5.13 | Antiviral activity against Feline infectious peritonitis virus infected in CRFK ... | 36706621 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36706621 | 10.1016/j.ejmech.2023.115113 | Murine hepatitis virus | 29 |
| 36706621 | 10.1016/j.ejmech.2023.115113 | ADMET | 14 |
| 36706621 | 10.1016/j.ejmech.2023.115113 | Canine coronavirus | 1 |
| 36706621 | 10.1016/j.ejmech.2023.115113 | Feline infectious peritonitis virus | 1 |
| 36706621 | 10.1016/j.ejmech.2023.115113 | Transmissible gastroenteritis virus | 1 |
| 36706621 | 10.1016/j.ejmech.2023.115113 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine