Compound Detail
CHEMBL3596788
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Basic Information
| ChEMBL ID | CHEMBL3596788 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CVSSXRUFNBCRPB-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
265.3
MW (Da)
-0.10
ALogP
8
HBA
2
HBD
108.3
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 7.24
IC50 2 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dengue virus CHEMBL613757 | EC50 | 7.24 | 7.24 | 57.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.77 | 5.425 | 1700.0 | 2 |
| Ebolavirus CHEMBL4434621 | EC50 | 5.66 | 5.66 | 2200.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.06 | 4.7567 | 8800.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dengue virus | EC50 | = | 57.0 | nM | 7.24 | Antiviral activity DENV infected in African green monkey Vero 76 cells assessed ... | 34274831 |
| Unchecked | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of Zika virus RNA N7 methyltransferase | 34274831 |
| Ebolavirus | EC50 | = | 2200.0 | nM | 5.66 | Antiviral activity against Ebolavirus Makona harboring ZsG infected in human HuH... | 28465098 |
| Unchecked | IC50 | = | 8400.0 | nM | 5.08 | Inhibition of Dengue virus RNA N7 methyltransferase | 34274831 |
| NON-PROTEIN TARGET | EC50 | = | 8800.0 | nM | 5.06 | Antiviral activity against Human coronavirus NL63 infected in African green monk... | 26048809 |
| NON-PROTEIN TARGET | EC50 | = | 23000.0 | nM | 4.64 | Antiviral activity against MERS-CoV EMC/2012 infected in African green monkey Ve... | 26048809 |
| NON-PROTEIN TARGET | EC50 | = | 27000.0 | nM | 4.57 | Antiviral activity against MERS-CoV EMC/2012 infected in human HuH7 cells assess... | 26048809 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26048809 | 10.1016/j.bmcl.2015.05.039 | NON-PROTEIN TARGET | 4 |
| 26048809 | 10.1016/j.bmcl.2015.05.039 | ADMET | 3 |
| 28465098 | 10.1016/j.bmcl.2017.04.069 | Ebolavirus | 3 |
| 34274831 | 10.1016/j.ejmech.2021.113698 | Unchecked | 2 |
| 26048809 | 10.1016/j.bmcl.2015.05.039 | Vero | 1 |
| 28465098 | 10.1016/j.bmcl.2017.04.069 | Unchecked | 1 |
| 28465098 | 10.1016/j.bmcl.2017.04.069 | HeLa | 1 |
| 28465098 | 10.1016/j.bmcl.2017.04.069 | Rift Valley fever virus | 1 |
| 28465098 | 10.1016/j.bmcl.2017.04.069 | Lassa virus | 1 |
| 28465098 | 10.1016/j.bmcl.2017.04.069 | Huh-7 | 1 |
| 34274831 | 10.1016/j.ejmech.2021.113698 | Dengue virus | 1 |
Data from ChEMBL 36 via Core Engine