Compound Detail
CHEMBL492918
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COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CCC(=O)OC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL492918 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KUUBZYCSTRNXHW-GJIZTULQSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
498.7
MW (Da)
6.44
ALogP
5
HBA
0
HBD
69.7
PSA (Ų)
0.39
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil CHEMBL613710 | IC50 | 4.89 | 4.89 | 12900.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.62 | 4.62 | 24280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil | IC50 | = | 12900.0 | nM | 4.89 | Inhibition of PMA-stimulated super oxide anion generation in Sprague-Dawley rat ... | 19278854 |
| NON-PROTEIN TARGET | IC50 | = | 24280.0 | nM | 4.62 | Cytotoxicity against human NTUB1 cells after 72 hrs by MTT assay | 21696969 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
| 21696969 | 10.1016/j.bmc.2011.05.054 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine