Compound Detail
CHEMBL146212
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CCCCc1ccc(-c2cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)nc3o2)cc1
Basic Information
| ChEMBL ID | CHEMBL146212 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CSGGJCDNCPZCND-QXAKKESOSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
384.4
MW (Da)
2.64
ALogP
7
HBA
2
HBD
97.7
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 9.3
IC50 1 meas. best 5.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Molecular identity unknown CHEMBL612546 | EC50 | 9.3 | 8.98 | 0.5 | 2 |
| Human alphaherpesvirus 3 CHEMBL613132 | EC50 | 9.3 | 9.015 | 0.5 | 4 |
| Unchecked CHEMBL612545 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human alphaherpesvirus 3 | EC50 | = | 0.5 | nM | 9.3 | Evaluated for the anti-VZV activity, the concentration of compounds in uM requir... | 11150169 |
| Molecular identity unknown | EC50 | = | 0.5 | nM | 9.3 | Effective concentration required to reduce Varicella Zoster virus YS plaque form... | 15993062 |
| Human alphaherpesvirus 3 | EC50 | = | 0.5 | nM | 9.3 | Antiviral activity against Varicella Zoster virus YS infected in HEL cells asses... | 19328697 |
| Human alphaherpesvirus 3 | EC50 | = | 1.6 | nM | 8.8 | Antiviral activity against Varicella Zoster virus Oka infected in HEL cells asse... | 19328697 |
| Human alphaherpesvirus 3 | EC50 | = | 2.2 | nM | 8.66 | Evaluated for the anti-VZV activity, the concentration of compounds in uM requir... | 11150169 |
| Molecular identity unknown | EC50 | = | 2.2 | nM | 8.66 | Effective concentration required to reduce Varicella Zoster virus OKA plaque for... | 15993062 |
| Unchecked | IC50 | = | 4700.0 | nM | 5.33 | Inhibition of Varicella Zoster virus thymidine kinase-mediated [3H]thymidine pho... | 19328697 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11150169 | 10.1021/jm000210m | Human alphaherpesvirus 3 | 6 |
| 15993062 | 10.1016/j.bmcl.2005.05.071 | Molecular identity unknown | 4 |
| 19328697 | 10.1016/j.bmc.2009.03.022 | Human alphaherpesvirus 3 | 2 |
| 19328697 | 10.1016/j.bmc.2009.03.022 | HEL | 2 |
| 11150169 | 10.1021/jm000210m | No relevant target | 1 |
| 15993062 | 10.1016/j.bmcl.2005.05.071 | No relevant target | 1 |
| 15993062 | 10.1016/j.bmcl.2005.05.071 | NON-PROTEIN TARGET | 1 |
| 15993062 | 10.1016/j.bmcl.2005.05.071 | HeLa | 1 |
| 19328697 | 10.1016/j.bmc.2009.03.022 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine