Compound Detail
CHEMBL4790333
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CC(C)(C)[C@H](Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(CO)C[C@H]12)C1CC1
Basic Information
| ChEMBL ID | CHEMBL4790333 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YHJFLBSFYNMFMP-ICPIRSCGSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
421.9
MW (Da)
1.99
ALogP
8
HBA
4
HBD
116.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Enterovirus A71 CHEMBL612436 | EC50 | 4.51 | 4.505 | 31000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Enterovirus A71 | EC50 | = | 31000.0 | nM | 4.51 | Antiviral activity against Enterovirus 71 Tainin/4643/98 infected in Vero 76 cel... | 33031923 |
| Enterovirus A71 | EC50 | = | 32000.0 | nM | 4.5 | Antiviral activity against Enterovirus 71 Tainin/4643/98 infected in Vero 76 cel... | 33031923 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33031923 | 10.1016/j.bmcl.2020.127599 | Enterovirus A71 | 2 |
| 33031923 | 10.1016/j.bmcl.2020.127599 | Vero 76 | 2 |
| 33031923 | 10.1016/j.bmcl.2020.127599 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine