Compound Detail
CHEMBL439574
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CCCCCc1ccc(C#Cc2cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)nc3o2)cc1
Basic Information
| ChEMBL ID | CHEMBL439574 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MJXGKNJIZWDYKT-BHDDXSALSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
422.5
MW (Da)
2.76
ALogP
7
HBA
2
HBD
97.7
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human betaherpesvirus 5 CHEMBL371 | EC50 | 4.96 | 4.925 | 11000.0 | 2 |
| Human alphaherpesvirus 3 CHEMBL613132 | EC50 | 4.77 | 4.5467 | 17000.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human betaherpesvirus 5 | EC50 | = | 11000.0 | nM | 4.96 | Antiviral activity against HCMV Davis in HEL cells assessed as reduction of viru... | 17622128 |
| Human betaherpesvirus 5 | EC50 | = | 13000.0 | nM | 4.89 | Antiviral activity against HCMV AD169 in HEL cells assessed as reduction of viru... | 17622128 |
| Human alphaherpesvirus 3 | EC50 | = | 17000.0 | nM | 4.77 | Antiviral activity against TK+ VZV OKA in HEL cells assessed as reduction of vir... | 17622128 |
| Human alphaherpesvirus 3 | EC50 | = | 19000.0 | nM | 4.72 | Antiviral activity against TK+ VZV YS in HEL cells assessed as reduction of viru... | 17622128 |
| Human alphaherpesvirus 3 | EC50 | = | 71000.0 | nM | 4.15 | Antiviral activity against thymidine kinase deficient VZV 07/1 in HEL cells asse... | 17622128 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17622128 | 10.1021/jm070210n | Human alphaherpesvirus 3 | 3 |
| 17622128 | 10.1021/jm070210n | Human betaherpesvirus 5 | 2 |
| 17622128 | 10.1021/jm070210n | HEL | 2 |
Data from ChEMBL 36 via Core Engine