Compound Detail
CHEMBL4451679
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Basic Information
| ChEMBL ID | CHEMBL4451679 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXIZUZJAMZAZHV-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
371.4
MW (Da)
1.17
ALogP
7
HBA
3
HBD
108.4
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.05
IC50 1 meas. best 4.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human alphaherpesvirus 1 CHEMBL377 | EC50 | 5.05 | 4.985 | 8900.0 | 2 |
| Human alphaherpesvirus 2 CHEMBL370 | EC50 | 4.55 | 4.55 | 28000.0 | 1 |
| CAPAN-1 CHEMBL614536 | IC50 | 4.08 | 4.08 | 82800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human alphaherpesvirus 1 | EC50 | = | 8900.0 | nM | 5.05 | Antiviral activity against herpes simplex virus 1 KOS infected in HEL cells asse... | 30738653 |
| Human alphaherpesvirus 1 | EC50 | = | 12000.0 | nM | 4.92 | Antiviral activity against thymidine kinase deficient and aciclovir resistant he... | 30738653 |
| Human alphaherpesvirus 2 | EC50 | = | 28000.0 | nM | 4.55 | Antiviral activity against herpes simplex virus 2 G infected in HEL cells assess... | 30738653 |
| CAPAN-1 | IC50 | = | 82800.0 | nM | 4.08 | Cytostatic activity against human Capan1 cells | 30738653 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30738653 | 10.1016/j.bmc.2019.02.005 | Human alphaherpesvirus 1 | 2 |
| 30738653 | 10.1016/j.bmc.2019.02.005 | Human alphaherpesvirus 3 | 2 |
| 30738653 | 10.1016/j.bmc.2019.02.005 | Human betaherpesvirus 5 | 2 |
| 30738653 | 10.1016/j.bmc.2019.02.005 | Unchecked | 2 |
| 30738653 | 10.1016/j.bmc.2019.02.005 | Human alphaherpesvirus 2 | 1 |
| 30738653 | 10.1016/j.bmc.2019.02.005 | HEL | 1 |
| 30738653 | 10.1016/j.bmc.2019.02.005 | TERT-RPE1 | 1 |
| 30738653 | 10.1016/j.bmc.2019.02.005 | CAPAN-1 | 1 |
| 30738653 | 10.1016/j.bmc.2019.02.005 | NCI-H460 | 1 |
| 30738653 | 10.1016/j.bmc.2019.02.005 | HL-60 | 1 |
| 30738653 | 10.1016/j.bmc.2019.02.005 | K562 | 1 |
| 30738653 | 10.1016/j.bmc.2019.02.005 | Z-138 | 1 |
Data from ChEMBL 36 via Core Engine