Compound Detail
CHEMBL513407
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CC(=O)O[C@@H]1CC[C@]2(C)C3=CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@@]1(C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL513407 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OEMFBCQMOLVLCR-YYLQXJDASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
496.7
MW (Da)
7.58
ALogP
3
HBA
1
HBD
63.6
PSA (Ų)
0.40
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 750.0 | nM | 6.12 | Inhibition of lipoxygenase 5 product formation from endogenous substrate in Calc... | 10978197 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10978197 | 10.1021/np000069k | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
Data from ChEMBL 36 via Core Engine