Compound Detail
CHEMBL230057
HALISULFATE 5 Enter ChEMBL ID:
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C=C1CCC[C@@H]2[C@@](C)(CCC(CCCc3ccoc3)COS(=O)(=O)[O-])[C@H](C)CC[C@]12C.[Na+]
Basic Information
| ChEMBL ID | CHEMBL230057 |
| Name | HALISULFATE 5 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FUNAPIOWJXZYRS-PPINXSLVSA-M |
| Parent Compound | CHEMBL1206154 |
| Active Moiety | CHEMBL1206154 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
452.7
MW (Da)
6.62
ALogP
4
HBA
1
HBD
76.7
PSA (Ų)
0.32
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate lyase CHEMBL1075264 | IC50 | 4.17 | 4.17 | 67400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate lyase | IC50 | = | 67400.0 | nM | 4.17 | Inhibition of Magnaporthe grisea Guy 11 isocitrate lyase | 17317180 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17317180 | 10.1016/j.bmcl.2007.02.027 | Pyricularia grisea | 3 |
| 17317180 | 10.1016/j.bmcl.2007.02.027 | Isocitrate lyase | 1 |
| 17317180 | 10.1016/j.bmcl.2007.02.027 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine