Compound Detail
CHEMBL489551
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CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL489551 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTWLPZMPTFQYQI-FLZFTVBESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
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 | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 4.51 | 4.51 | 30600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 30600.0 | nM | 4.51 | Inhibition of human recombinant 5-LOX expressed in insect cells assessed as decr... | 31774676 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11754608 | 10.1021/np010176u | DNA topoisomerase 2-alpha | 2 |
| 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 |
| 11754608 | 10.1021/np010176u | DNA topoisomerase 1 | 1 |
Data from ChEMBL 36 via Core Engine