Compound Detail
CHEMBL455880
HALENAQUINOL SULFATE SODIUM Enter ChEMBL ID:
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C[C@@]12CCC(=O)c3coc(c31)C(=O)c1cc3c(O)ccc(OS(=O)(=O)[O-])c3cc12.[Na+]
Basic Information
| ChEMBL ID | CHEMBL455880 |
| Name | HALENAQUINOL SULFATE SODIUM |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GCVHMYXVBXEDEI-BDQAORGHSA-M |
| Parent Compound | CHEMBL1207919 |
| Active Moiety | CHEMBL1207919 |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
414.4
MW (Da)
3.15
ALogP
7
HBA
2
HBD
131.1
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.79 | 4.79 | 16110.0 | 1 |
| Protein farnesyltransferase CHEMBL2094108 | IC50 | 4.67 | 4.67 | 21510.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 16110.0 | nM | 4.79 | Inhibition of Saccharomyces cerevisiae FTase after 15 mins by fluorimetric analy... | 20634081 |
| Protein farnesyltransferase | IC50 | = | 21510.0 | nM | 4.67 | Inhibition of human FTase after 15 mins by fluorimetric analysis | 20634081 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20634081 | 10.1016/j.bmc.2010.06.066 | Plasmodium falciparum | 2 |
| - | 10.1021/np50085a028 | DNA topoisomerase 1 | 1 |
| - | 10.1021/np50085a028 | L1210 | 1 |
| - | 10.1021/np50085a028 | KB | 1 |
| 12608855 | 10.1021/np020462l | Polyunsaturated fatty acid lipoxygenase ALOX15 | 1 |
| 12608855 | 10.1021/np020462l | Polyunsaturated fatty acid lipoxygenase ALOX12 | 1 |
| 12608855 | 10.1021/np020462l | Unchecked | 1 |
| 20634081 | 10.1016/j.bmc.2010.06.066 | Phospholipase A2 | 1 |
| 20634081 | 10.1016/j.bmc.2010.06.066 | Unchecked | 1 |
| 20634081 | 10.1016/j.bmc.2010.06.066 | Protein farnesyltransferase | 1 |
| 20634081 | 10.1016/j.bmc.2010.06.066 | Vero | 1 |
Data from ChEMBL 36 via Core Engine