Compound Detail
CHEMBL5276564
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CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1N[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5276564 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HIGNBYKMXKZIAI-XRNGYBOJSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
534.5
MW (Da)
1.18
ALogP
12
HBA
5
HBD
182.6
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rift Valley fever virus CHEMBL613130 | EC50 | 6.0 | 6.0 | 990.0 | 1 |
| dengue virus type 2 CHEMBL613966 | EC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Yellow fever virus CHEMBL613731 | EC50 | 5.44 | 5.44 | 3600.0 | 1 |
| Influenza A virus CHEMBL613740 | EC50 | 5.33 | 5.33 | 4700.0 | 1 |
| Middle East respiratory syndrome-related coronavirus CHEMBL4296578 | EC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rift Valley fever virus | EC50 | = | 990.0 | nM | 6.0 | Antiviral activity against Rift valley fever virus infected in African green mon... | 37077387 |
| dengue virus type 2 | EC50 | = | 1100.0 | nM | 5.96 | Antiviral activity against DENV-2 infected in human Huh-7 cells assessed as redu... | 37077387 |
| Yellow fever virus | EC50 | = | 3600.0 | nM | 5.44 | Antiviral activity against Yellow fever virus infected in human Huh-7 cells asse... | 37077387 |
| Influenza A virus | EC50 | = | 4700.0 | nM | 5.33 | Antiviral activity against Influenza A virus H1N1 infected in dog MDCK cells ass... | 37077387 |
| Middle East respiratory syndrome-related coronavirus | EC50 | = | 13000.0 | nM | 4.89 | Antiviral activity against MERS-CoV infected in African green monkey Vero 76 cel... | 37077387 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37077387 | 10.1021/acsmedchemlett.3c00048 | ADMET | 4 |
| 37077387 | 10.1021/acsmedchemlett.3c00048 | Huh-7 | 2 |
| 37077387 | 10.1021/acsmedchemlett.3c00048 | Vero 76 | 2 |
| 37077387 | 10.1021/acsmedchemlett.3c00048 | dengue virus type 2 | 1 |
| 37077387 | 10.1021/acsmedchemlett.3c00048 | Yellow fever virus | 1 |
| 37077387 | 10.1021/acsmedchemlett.3c00048 | Influenza A virus | 1 |
| 37077387 | 10.1021/acsmedchemlett.3c00048 | MDCK | 1 |
| 37077387 | 10.1021/acsmedchemlett.3c00048 | Middle East respiratory syndrome-related coronavirus | 1 |
| 37077387 | 10.1021/acsmedchemlett.3c00048 | Rift Valley fever virus | 1 |
Data from ChEMBL 36 via Core Engine