Compound Detail
CHEMBL4466997
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Basic Information
| ChEMBL ID | CHEMBL4466997 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHMQRRFPJWDKAE-UHFFFAOYSA-N |
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
307.1
MW (Da)
3.82
ALogP
3
HBA
2
HBD
73.1
PSA (Ų)
0.89
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SARS-CoV-2 CHEMBL4303835 | IC50 | 6.59 | 6.59 | 256.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 6.21 | 6.21 | 620.0 | 1 |
| NALM-6 CHEMBL614187 | IC50 | 6.14 | 6.14 | 730.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.09 | 5.83 | 820.0 | 3 |
| KG-1 CHEMBL612264 | IC50 | 6.07 | 6.07 | 860.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SARS-CoV-2 | IC50 | = | 256.0 | nM | 6.59 | Antiviral activity against SARS Cov-2 USA_WA1/2020 infected in Vero E6 cells ass... | 33689873 |
| HL-60 | IC50 | = | 500.0 | nM | 6.3 | Cytotoxicity against human HL60 cells incubated for 3 days by CellTiter-Glo lumi... | 31253529 |
| Jurkat | IC50 | = | 620.0 | nM | 6.21 | Cytotoxicity against human Jurkat cells incubated for 3 days by CellTiter-Glo lu... | 31253529 |
| NALM-6 | IC50 | = | 730.0 | nM | 6.14 | Cytotoxicity against human NALM6 cells incubated for 3 days by CellTiter-Glo lum... | 31253529 |
| Unchecked | IC50 | = | 820.0 | nM | 6.09 | Antiviral activity against Zika virus infected in SNB-19 cells assessed as reduc... | 33689873 |
| KG-1 | IC50 | = | 860.0 | nM | 6.07 | Cytotoxicity against human KG1 cells incubated for 3 days by CellTiter-Glo lumin... | 31253529 |
| Unchecked | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of NS-1in Zika virus | 33689873 |
| Unchecked | IC50 | = | 2330.0 | nM | 5.63 | Inhibition of envelope protein in Zika virus | 33689873 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
| 31253529 | 10.1016/j.bmcl.2019.06.023 | HL-60 | 1 |
| 31253529 | 10.1016/j.bmcl.2019.06.023 | KG-1 | 1 |
| 31253529 | 10.1016/j.bmcl.2019.06.023 | Jurkat | 1 |
| 31253529 | 10.1016/j.bmcl.2019.06.023 | NALM-6 | 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