Compound Detail
CHEMBL508226
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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)NC(C)C)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)OC
Basic Information
| ChEMBL ID | CHEMBL508226 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZCYSCZPYQMZPN-VFQUAAKFSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
539.8
MW (Da)
7.20
ALogP
4
HBA
1
HBD
72.5
PSA (Ų)
0.29
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.88 | 4.88 | 13120.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 4.88 | 4.88 | 13100.0 | 1 |
| Neutrophil CHEMBL613710 | IC50 | 4.81 | 4.81 | 15600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAW264.7 | IC50 | = | 13100.0 | nM | 4.88 | Inhibition of LPS-induced nitric oxide generation in mouse RAW264.7 cells pretre... | 19278854 |
| NON-PROTEIN TARGET | IC50 | = | 13120.0 | nM | 4.88 | Cytotoxicity against human NTUB1 cells after 72 hrs by MTT assay | 21696969 |
| Neutrophil | IC50 | = | 15600.0 | nM | 4.81 | Inhibition of PMA-stimulated super oxide anion generation in Sprague-Dawley rat ... | 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 | 3 |
| 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