Compound Detail
CHEMBL4566953
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CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(CO)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4566953 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OYONPFUYHNGECE-UBWAPJCPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
442.7
MW (Da)
7.14
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.42
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 4.5 | 4.5 | 31800.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 4.32 | 4.32 | 48190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 31800.0 | nM | 4.5 | Inhibition of human recombinant 5-LOX expressed in insect cells assessed as decr... | 31774676 |
| RAW264.7 | IC50 | = | 48190.0 | nM | 4.32 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of NO p... | 32299661 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31774676 | 10.1021/acs.jnatprod.9b00538 | Polyunsaturated fatty acid 5-lipoxygenase | 2 |
| 31774676 | 10.1021/acs.jnatprod.9b00538 | Polyunsaturated fatty acid lipoxygenase ALOX15B | 2 |
| 31774676 | 10.1021/acs.jnatprod.9b00538 | Prostaglandin G/H synthase 1 | 2 |
| 31774676 | 10.1021/acs.jnatprod.9b00538 | Prostaglandin G/H synthase 2 | 2 |
| 32299661 | 10.1016/j.bmc.2020.115465 | RAW264.7 | 2 |
Data from ChEMBL 36 via Core Engine