Compound Detail
CHEMBL268634
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CCCCCc1ccc(-c2cc3cn([C@@H]4C[C@H](CO)[C@@H](O)C4)c(=O)nc3o2)cc1
Basic Information
| ChEMBL ID | CHEMBL268634 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LMUFWJQMBCETOZ-AQNXPRMDSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
396.5
MW (Da)
3.69
ALogP
6
HBA
2
HBD
88.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.55
IC50 1 meas. best 4.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human alphaherpesvirus 3 CHEMBL613132 | EC50 | 6.55 | 6.43 | 280.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 4.36 | 4.36 | 44000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human alphaherpesvirus 3 | EC50 | = | 280.0 | nM | 6.55 | Antiviral activity against TK+ VZV YS in HEL cells after 5 days | 18052321 |
| Human alphaherpesvirus 3 | EC50 | = | 490.0 | nM | 6.31 | Antiviral activity against TK+ VZV OKA in HEL cells after 5 days | 18052321 |
| Unchecked | IC50 | = | 44000.0 | nM | 4.36 | Inhibition of VZV-TK catalyzed dThd phosphorylation | 18052321 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18052321 | 10.1021/jm070357e | Human alphaherpesvirus 3 | 3 |
| 18052321 | 10.1021/jm070357e | HEL | 2 |
| 18052321 | 10.1021/jm070357e | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine