Compound Detail
CHEMBL3329786
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C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
Basic Information
| ChEMBL ID | CHEMBL3329786 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZPMQNRSURRXIQT-PDQSPLBFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
708.9
MW (Da)
2.29
ALogP
12
HBA
5
HBD
173.6
PSA (Ų)
0.27
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil CHEMBL613710 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil | IC50 | = | 3200.0 | nM | 5.5 | Inhibition of FMLP/CB-stimulated elastase release in human neutrophils preincuba... | 25036668 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25036668 | 10.1021/np500057b | Neutrophil | 2 |
| 25036668 | 10.1021/np500057b | ADMET | 2 |
| 25036668 | 10.1021/np500057b | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine