Compound Detail
CHEMBL464249
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Basic Information
| ChEMBL ID | CHEMBL464249 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SIWASSLWJNRVAY-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
322.7
MW (Da)
3.21
ALogP
5
HBA
2
HBD
101.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SARS-CoV-2 CHEMBL4303835 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
| Molecular identity unknown CHEMBL612546 | IC50 | 6.36 | 6.36 | 440.0 | 1 |
| Calcium-activated potassium channel subunit alpha-1 CHEMBL4304 | IC50 | 6.16 | 6.16 | 691.8 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.08 | 5.7033 | 840.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SARS-CoV-2 | IC50 | = | 380.0 | nM | 6.42 | Antiviral activity against SARS Cov-2 USA_WA1/2020 infected in Vero E6 cells ass... | 33689873 |
| Molecular identity unknown | IC50 | = | 440.0 | nM | 6.36 | Inhibition of Wnt3A/beta-casein signaling in HEK293 cells after 8 hrs by TOPflas... | 23453073 |
| Calcium-activated potassium channel subunit alpha-1 | IC50 | = | 691.83 | nM | 6.16 | Activation of BK channel-mediated vasorelaxation activity assessed as reduction ... | 19026552 |
| Unchecked | IC50 | = | 840.0 | nM | 6.08 | Antiviral activity against Zika virus infected in SNB-19 cells assessed as reduc... | 33689873 |
| Unchecked | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of NS-1in Zika virus | 33689873 |
| Unchecked | IC50 | = | 3740.0 | nM | 5.43 | Inhibition of envelope protein in Zika virus | 33689873 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20485427 | 10.1038/nature09107 | Plasmodium falciparum | 4 |
| 33689873 | 10.1016/j.bmcl.2021.127906 | Unchecked | 3 |
| 33689873 | 10.1016/j.bmcl.2021.127906 | ADMET | 2 |
| 33689873 | 10.1016/j.bmcl.2021.127906 | SARS-CoV-2 | 2 |
| 19026552 | 10.1016/j.bmc.2008.10.068 | Calcium-activated potassium channel subunit alpha-1 | 1 |
| 20485427 | 10.1038/nature09107 | HepG2 | 1 |
| 20485427 | 10.1038/nature09107 | Unchecked | 1 |
| 23453073 | 10.1016/j.bmcl.2013.01.101 | Molecular identity unknown | 1 |
| 23453073 | 10.1016/j.bmcl.2013.01.101 | Frizzled-1 | 1 |
| - | 10.6019/CHEMBL3433997 | Solute carrier family 2, facilitated glucose transporter member 1 | 1 |
| - | 10.6019/CHEMBL3433997 | Hexose transporter 1 | 1 |
| - | 10.6019/CHEMBL3433997 | Glucose transporter | 1 |
| 33689873 | 10.1016/j.bmcl.2021.127906 | SNB-19 | 1 |
| 33689873 | 10.1016/j.bmcl.2021.127906 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine