Compound Detail
CHEMBL518475
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C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
Basic Information
| ChEMBL ID | CHEMBL518475 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DIFWJJFSELKWGA-IPQOMUISSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
424.7
MW (Da)
8.23
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.36
QED
1
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B16 CHEMBL381 | IC50 | 4.39 | 4.39 | 40300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B16 | IC50 | = | 40300.0 | nM | 4.39 | Growth inhibition of mouse B16 2F2 cells after 3 days | 12027734 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12027734 | 10.1021/np0104673 | B16 | 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 |
Data from ChEMBL 36 via Core Engine