Compound Detail
CHEMBL258478
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C=C[C@@](C)(/C=C/c1ccc(OC(C)(C)[C@@H](O)CC[C@@](C)(C=C)/C=C/c2ccc(O)cc2)cc1)CCC=C(C)C
Basic Information
| ChEMBL ID | CHEMBL258478 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HBUHJZOOZIOPLC-GOBFGHSLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
528.8
MW (Da)
9.55
ALogP
3
HBA
2
HBD
49.7
PSA (Ų)
0.23
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.91 | 4.91 | 12200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 12200.0 | nM | 4.91 | Inhibition of TNF-alpha-induced NF-kappaB activation in human HeLa cells | 18359631 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18359631 | 10.1016/j.bmcl.2008.03.028 | Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha | 1 |
| 18359631 | 10.1016/j.bmcl.2008.03.028 | AGS | 1 |
| 18359631 | 10.1016/j.bmcl.2008.03.028 | Unchecked | 1 |
| 18359631 | 10.1016/j.bmcl.2008.03.028 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine