Compound Detail
CHEMBL463805
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COC1=CC2=C[C@@H]3[C@@]4(C)CCCC(C)(C)[C@@H]4CC[C@]3(C)OC2=CC1=O
Basic Information
| ChEMBL ID | CHEMBL463805 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZBJMJNFORKVCHU-MXNKGDRCSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
342.5
MW (Da)
4.94
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX12 CHEMBL3687 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
| Polyunsaturated fatty acid lipoxygenase ALOX15 CHEMBL2903 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.88 | 4.88 | 13200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX12 | IC50 | = | 260.0 | nM | 6.58 | Inhibition of His-tagged human platelet 12-lipoxygenase | 12608855 |
| Polyunsaturated fatty acid lipoxygenase ALOX15 | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of His-tagged human reticulocyte 15-lipoxygenase | 12608855 |
| Unchecked | IC50 | = | 13200.0 | nM | 4.88 | Inhibition of soybean 15-lipoxygenase | 12608855 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12608855 | 10.1021/np020462l | Unchecked | 4 |
| 12542334 | 10.1021/np020279s | L1210 | 1 |
| 12542334 | 10.1021/np020279s | MC-38 | 1 |
| 12542334 | 10.1021/np020279s | NON-PROTEIN TARGET | 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