Compound Detail
CHEMBL1774258
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CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=N/[N-]C(=S)[N-]C(=S)[N-]/N=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1.O.[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL1774258 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ORTFXXNXSPDDEO-FMOYXEKFSA-L |
| Parent Compound | CHEMBL1789735 |
| Active Moiety | CHEMBL1789735 |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
698.1
MW (Da)
11.36
ALogP
4
HBA
3
HBD
60.8
PSA (Ų)
0.08
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 6.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 6.44 | 6.255 | 360.0 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Human betaherpesvirus 5 CHEMBL371 | EC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Human alphaherpesvirus 3 CHEMBL613132 | EC50 | 5.33 | 5.33 | 4700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 360.0 | nM | 6.44 | Antiviral activity against Hepatitis C virus infected in human Huh7ET cells asse... | 21376429 |
| Hepatitis C virus | EC50 | = | 850.0 | nM | 6.07 | Antiviral activity against Hepatitis C virus infected in human Huh7ET cells asse... | 21376429 |
| Human immunodeficiency virus 1 | EC50 | = | 1400.0 | nM | 5.85 | Antiviral activity against Human immunodeficiency virus 1 LAV1 assessed as reduc... | 21376429 |
| Human betaherpesvirus 5 | EC50 | = | 2400.0 | nM | 5.62 | Antiviral activity against Human cytomegalovirus (strain AD169) infected in huma... | 21376429 |
| Human alphaherpesvirus 3 | EC50 | = | 4700.0 | nM | 5.33 | Antiviral activity against Varicella-zoster virus Ellen infected in human HFF ce... | 21376429 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21376429 | 10.1016/j.ejmech.2011.02.014 | Unchecked | 9 |
| 21376429 | 10.1016/j.ejmech.2011.02.014 | Hepatitis C virus | 4 |
| 21376429 | 10.1016/j.ejmech.2011.02.014 | HFF | 4 |
| 21376429 | 10.1016/j.ejmech.2011.02.014 | ADMET | 2 |
| 21376429 | 10.1016/j.ejmech.2011.02.014 | Human betaherpesvirus 5 | 2 |
| 21376429 | 10.1016/j.ejmech.2011.02.014 | NON-PROTEIN TARGET | 2 |
| 21376429 | 10.1016/j.ejmech.2011.02.014 | Vaccinia virus | 2 |
| 21376429 | 10.1016/j.ejmech.2011.02.014 | Human alphaherpesvirus 3 | 2 |
| 21376429 | 10.1016/j.ejmech.2011.02.014 | Human immunodeficiency virus 1 | 2 |
| 21376429 | 10.1016/j.ejmech.2011.02.014 | PBMC | 1 |
Data from ChEMBL 36 via Core Engine