Compound Detail
CHEMBL5414409
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COc1ccc2c(c1)c(CC(=O)OC[C@H]1O[C@@](C#N)(c3ccc4c(N)ncnn34)[C@H](O)[C@@H]1O)c(C)n2C(=O)c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL5414409 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IOFTYYQSECQCDJ-AUSJPMGCSA-N |
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
631.0
MW (Da)
2.55
ALogP
13
HBA
3
HBD
187.2
PSA (Ų)
0.22
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Canine coronavirus CHEMBL5291668 | EC50 | 5.49 | 5.49 | 3214.0 | 1 |
| Murine hepatitis virus CHEMBL613733 | EC50 | 5.0 | 5.0 | 10080.0 | 1 |
| Feline infectious peritonitis virus CHEMBL2367270 | EC50 | 4.95 | 4.95 | 11140.0 | 1 |
| Transmissible gastroenteritis virus CHEMBL613311 | EC50 | 4.88 | 4.88 | 13330.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.834 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Canine coronavirus | EC50 | = | 3214.0 | nM | 5.49 | Antiviral activity against Canine coronavirus infected in CRFK cells assessed as... | 36706621 |
| Murine hepatitis virus | EC50 | = | 10080.0 | nM | 5.0 | Antiviral activity against Murine hepatitis virus-A59 infected in mouse L929 cel... | 36706621 |
| Feline infectious peritonitis virus | EC50 | = | 11140.0 | nM | 4.95 | Antiviral activity against Feline infectious peritonitis virus infected in CRFK ... | 36706621 |
| Transmissible gastroenteritis virus | EC50 | = | 13330.0 | nM | 4.88 | Antiviral activity against Transmissible gastroenteritis virus infected in ST ce... | 36706621 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36706621 | 10.1016/j.ejmech.2023.115113 | Murine hepatitis virus | 1 |
| 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 | ADMET | 1 |
| 36706621 | 10.1016/j.ejmech.2023.115113 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine