Compound Detail
CHEMBL186389
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Basic Information
| ChEMBL ID | CHEMBL186389 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HATZVQZKNIGBHR-RRKCRQDMSA-N |
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
259.3
MW (Da)
-0.99
ALogP
8
HBA
3
HBD
108.5
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.66
EC50 3 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vaccinia virus CHEMBL613493 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| HEL CHEMBL613888 | EC50 | 5.6 | 5.28 | 2500.0 | 3 |
| Human alphaherpesvirus 2 CHEMBL370 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
| Human alphaherpesvirus 3 CHEMBL613132 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Human alphaherpesvirus 1 CHEMBL377 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vaccinia virus | IC50 | = | 2200.0 | nM | 5.66 | Antiviral activity against Vaccinia virus | 19112024 |
| HEL | EC50 | = | 2500.0 | nM | 5.6 | Effective concentration required to reduce TK+ (thymidine kinase presence) VZV s... | 15481985 |
| Human alphaherpesvirus 2 | IC50 | = | 3300.0 | nM | 5.48 | Antiviral activity against Herpes simplex virus 2 | 19112024 |
| HEL | EC50 | = | 4100.0 | nM | 5.39 | Effective concentration required to reduce TK+ (thymidine kinase presence) VZV s... | 15481985 |
| Human alphaherpesvirus 3 | IC50 | = | 5000.0 | nM | 5.3 | Antiviral activity against Varicella zoster virus | 19112024 |
| HEL | EC50 | = | 14000.0 | nM | 4.85 | Effective concentration required to reduce TK+ (thymidine kinase deficient) VZV ... | 15481985 |
| Human alphaherpesvirus 1 | IC50 | = | 18000.0 | nM | 4.75 | Antiviral activity against Herpes simplex virus 1 | 19112024 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15481985 | 10.1021/jm049806q | HEL | 6 |
| 15481985 | 10.1021/jm049806q | E6SM | 5 |
| 15481985 | 10.1021/jm049806q | ADMET | 2 |
| 19112024 | 10.1016/j.bmc.2008.11.075 | Human alphaherpesvirus 1 | 1 |
| 19112024 | 10.1016/j.bmc.2008.11.075 | Vaccinia virus | 1 |
| 19112024 | 10.1016/j.bmc.2008.11.075 | Human alphaherpesvirus 2 | 1 |
| 19112024 | 10.1016/j.bmc.2008.11.075 | Human betaherpesvirus 5 | 1 |
| 19112024 | 10.1016/j.bmc.2008.11.075 | Human alphaherpesvirus 3 | 1 |
Data from ChEMBL 36 via Core Engine