Compound Detail
CHEMBL2313109
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Basic Information
| ChEMBL ID | CHEMBL2313109 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBCXYEWLIYAKDJ-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
299.2
MW (Da)
3.80
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.31
EC50 1 meas. best 5.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 6.31 | 6.31 | 490.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 6.24 | 6.24 | 580.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.79 | 5.79 | 1640.0 | 1 |
| KG-1 CHEMBL612264 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| NALM-6 CHEMBL614187 | IC50 | 5.68 | 5.68 | 2090.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 490.0 | nM | 6.31 | Cytotoxicity against human HL60 cells incubated for 3 days by CellTiter-Glo lumi... | 31253529 |
| Jurkat | IC50 | = | 580.0 | nM | 6.24 | Cytotoxicity against human Jurkat cells incubated for 3 days by CellTiter-Glo lu... | 31253529 |
| SARS-CoV-2 | EC50 | = | 1640.0 | nM | 5.79 | Antiviral activity against SARS-CoV-2 infected in African green monkey Vero E6 c... | 37058956 |
| KG-1 | IC50 | = | 1700.0 | nM | 5.77 | Cytotoxicity against human KG1 cells incubated for 3 days by CellTiter-Glo lumin... | 31253529 |
| NALM-6 | IC50 | = | 2090.0 | nM | 5.68 | Cytotoxicity against human NALM6 cells incubated for 3 days by CellTiter-Glo lum... | 31253529 |
| ADMET | IC50 | = | 5400.0 | nM | 5.27 | Cytotoxicity against mouse macrophage cell line J774.1 (ATCC TIB-67) for 3 days ... | 23211970 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37058956 | 10.1016/j.ejmech.2023.115320 | SARS-CoV-2 | 2 |
| 23211970 | 10.1016/j.bmc.2012.10.056 | ADMET | 1 |
| 23211970 | 10.1016/j.bmc.2012.10.056 | Mycobacterium tuberculosis | 1 |
| 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 |
| 37058956 | 10.1016/j.ejmech.2023.115320 | Vero C1008 | 1 |
| 37058956 | 10.1016/j.ejmech.2023.115320 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine