Compound Detail
CHEMBL508447
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C=C(C)[C@@H]1CC[C@]2(C)[C@H](C(=O)C=C3[C@@H]4C[C@@](C)(C(=O)OCc5ccccc5)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)OC
Basic Information
| ChEMBL ID | CHEMBL508447 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GABZDTRHGCPNCN-XWCYGWTESA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
588.8
MW (Da)
8.42
ALogP
5
HBA
0
HBD
69.7
PSA (Ų)
0.24
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.03 | 5.03 | 9410.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 4.86 | 4.605 | 13700.0 | 2 |
| Neutrophil CHEMBL613710 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 9410.0 | nM | 5.03 | Cytotoxicity against human NTUB1 cells after 72 hrs by MTT assay | 21696969 |
| RAW264.7 | IC50 | = | 13700.0 | nM | 4.86 | Inhibition of LPS-induced TNFalpha release in mouse RAW264.7 cells pretreated 1 ... | 19278854 |
| Neutrophil | IC50 | = | 17000.0 | nM | 4.77 | Inhibition of PMA-stimulated super oxide anion generation in Sprague-Dawley rat ... | 19278854 |
| RAW264.7 | IC50 | = | 44500.0 | nM | 4.35 | Inhibition of LPS-induced nitric oxide generation in mouse RAW264.7 cells at 30 ... | 19278854 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21696969 | 10.1016/j.bmc.2011.05.054 | NON-PROTEIN TARGET | 7 |
| 19278854 | 10.1016/j.bmc.2009.02.025 | RAW264.7 | 4 |
| 19278854 | 10.1016/j.bmc.2009.02.025 | Neutrophil | 2 |
| 19278854 | 10.1016/j.bmc.2009.02.025 | Nucleic Acid | 1 |
| 19278854 | 10.1016/j.bmc.2009.02.025 | Radical scavenging activity | 1 |
| 19278854 | 10.1016/j.bmc.2009.02.025 | Xanthine dehydrogenase/oxidase | 1 |
Data from ChEMBL 36 via Core Engine