Compound Detail
CHEMBL3142668
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Basic Information
| ChEMBL ID | CHEMBL3142668 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PANTYWCXSQKMCQ-YXLNOIRLSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
350.1
MW (Da)
-0.59
ALogP
6
HBA
3
HBD
147.9
PSA (Ų)
0.27
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 5.47
IC50 2 meas. best 5.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human alphaherpesvirus 2 CHEMBL370 | EC50 | 5.47 | 5.47 | 3420.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.13 | 5.13 | 7400.0 | 1 |
| Human alphaherpesvirus 1 CHEMBL377 | EC50 | 5.08 | 5.08 | 8280.0 | 1 |
| Human betaherpesvirus 5 CHEMBL371 | EC50 | 4.94 | 4.94 | 11400.0 | 1 |
| Human gammaherpesvirus 4 CHEMBL613124 | EC50 | 4.34 | 4.34 | 46000.0 | 1 |
| Human alphaherpesvirus 3 CHEMBL613132 | EC50 | 4.04 | 4.04 | 91420.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human alphaherpesvirus 2 | EC50 | = | 3420.0 | nM | 5.47 | In vitro antiviral activity against Herpes simplex virus (HSV-2) was determined | 11814776 |
| CCRF-CEM | IC50 | = | 7400.0 | nM | 5.13 | Inhibitory concentration for spectrum antiviral activity against herpes viruses | 11814776 |
| Human alphaherpesvirus 1 | EC50 | = | 8280.0 | nM | 5.08 | In vitro antiviral activity against Herpes simplex virus (HSV-1) was determined | 11814776 |
| Human betaherpesvirus 5 | EC50 | = | 11400.0 | nM | 4.94 | In vitro antiviral activity against Human cytomegalovirus (HCMV) was determined | 11814776 |
| Human gammaherpesvirus 4 | EC50 | = | 46000.0 | nM | 4.34 | In vitro antiviral activity against Epstein Barr virus (EBV) was determined | 11814776 |
| Human alphaherpesvirus 3 | EC50 | = | 91420.0 | nM | 4.04 | In vitro antiviral activity against Varicella zoster virus (VZV) was determined | 11814776 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11814776 | 10.1016/s0960-894x(01)00735-1 | CCRF-CEM | 3 |
| 11814776 | 10.1016/s0960-894x(01)00735-1 | Human alphaherpesvirus 1 | 1 |
| 11814776 | 10.1016/s0960-894x(01)00735-1 | Human alphaherpesvirus 2 | 1 |
| 11814776 | 10.1016/s0960-894x(01)00735-1 | Human betaherpesvirus 5 | 1 |
| 11814776 | 10.1016/s0960-894x(01)00735-1 | Human gammaherpesvirus 4 | 1 |
| 11814776 | 10.1016/s0960-894x(01)00735-1 | Human alphaherpesvirus 3 | 1 |
| 11814776 | 10.1016/s0960-894x(01)00735-1 | RPMI-8226 | 1 |
| 11814776 | 10.1016/s0960-894x(01)00735-1 | DMS-114 | 1 |
| 11814776 | 10.1016/s0960-894x(01)00735-1 | Malme-3M | 1 |
| 11814776 | 10.1016/s0960-894x(01)00735-1 | M19-MEL | 1 |
| 11814776 | 10.1016/s0960-894x(01)00735-1 | SK-MEL-5 | 1 |
| 11814776 | 10.1016/s0960-894x(01)00735-1 | CAKI-1 | 1 |
Data from ChEMBL 36 via Core Engine