Compound Detail
CHEMBL516703
WITHANONE Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL516703 |
| Name | WITHANONE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FAZIYUIDUNHZRG-PCTWTJKKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
470.6
MW (Da)
3.50
ALogP
6
HBA
2
HBD
96.4
PSA (Ų)
0.47
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| HCT-15 CHEMBL612263 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
| SK-MEL-2 CHEMBL614917 | IC50 | 5.21 | 5.21 | 6100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of recombinant SARS-COV2 main protease expressed in Escherichia coli ... | 36098617 |
| HCT-15 | IC50 | = | 5900.0 | nM | 5.23 | Cytotoxicity against human HCT15 cells after 72 hrs by SRB assay | 30776236 |
| SK-MEL-2 | IC50 | = | 6100.0 | nM | 5.21 | Cytotoxicity against human SK-MEL-2 cells after 72 hrs by SRB assay | 30776236 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36098617 | 10.1021/acs.jnatprod.2c00521 | Replicase polyprotein 1ab | 8 |
| 12027740 | 10.1021/np0106337 | Unchecked | 2 |
| 12027740 | 10.1021/np0106337 | Quinone oxidoreductase | 2 |
| 12027740 | 10.1021/np0106337 | ADMET | 1 |
| 30776236 | 10.1021/acs.jnatprod.8b00665 | HCT-15 | 1 |
| 30776236 | 10.1021/acs.jnatprod.8b00665 | SK-MEL-2 | 1 |
| 30776236 | 10.1021/acs.jnatprod.8b00665 | SK-OV-3 | 1 |
| 30776236 | 10.1021/acs.jnatprod.8b00665 | A549 | 1 |
Data from ChEMBL 36 via Core Engine