Compound Detail
CHEMBL230058
HYDROHALISULFATE 1 Enter ChEMBL ID:
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CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](O)[C@H](C)CCC/C(C)=C/Cc1cc(O)ccc1O
Basic Information
| ChEMBL ID | CHEMBL230058 |
| Name | HYDROHALISULFATE 1 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JZTPEJICPYCDGH-JWMGXGOZSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
468.7
MW (Da)
7.94
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.25
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX15 CHEMBL2903 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| Isocitrate lyase CHEMBL1075264 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX15 | IC50 | = | 500.0 | nM | 6.3 | Inhibition of His-tagged human reticulocyte 15-lipoxygenase | 12608855 |
| Unchecked | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of soybean 15-lipoxygenase | 12608855 |
| Isocitrate lyase | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of Magnaporthe grisea Guy 11 isocitrate lyase | 17317180 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12608855 | 10.1021/np020462l | Unchecked | 4 |
| 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 |
| 12608855 | 10.1021/np020462l | Polyunsaturated fatty acid lipoxygenase ALOX15 | 1 |
| 12608855 | 10.1021/np020462l | Polyunsaturated fatty acid lipoxygenase ALOX12 | 1 |
Data from ChEMBL 36 via Core Engine