Compound Detail
CHEMBL502145
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CCCCOC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL502145 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UMELIPOCPCVHGJ-GUQBEPFPSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
851.1
MW (Da)
3.67
ALogP
14
HBA
7
HBD
221.9
PSA (Ų)
0.08
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil CHEMBL613710 | IC50 | 5.43 | 5.285 | 3730.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil | IC50 | = | 3730.0 | nM | 5.43 | Inhibition of fMLP/CB-stimulated superoxide anion generation in human neutrophil... | 21417387 |
| Neutrophil | IC50 | = | 7280.0 | nM | 5.14 | Inhibition of fMLP/CB-activated human neutrophil degranulation assessed as inhib... | 21417387 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17190444 | 10.1021/np068016b | Unchecked | 5 |
| 17190444 | 10.1021/np068016b | Raji | 4 |
| 17190444 | 10.1021/np068016b | NON-PROTEIN TARGET | 3 |
| 21417387 | 10.1021/np100851s | Neutrophil | 2 |
| 17190444 | 10.1021/np068016b | NCI-H226 | 1 |
| 17190444 | 10.1021/np068016b | Mus musculus | 1 |
| 21417387 | 10.1021/np100851s | DU-145 | 1 |
| 17190444 | 10.1021/np068016b | HL-60 | 1 |
| 17190444 | 10.1021/np068016b | HCC 2998 | 1 |
| 17190444 | 10.1021/np068016b | COLO 205 | 1 |
| 17190444 | 10.1021/np068016b | NCI-H460 | 1 |
| 17190444 | 10.1021/np068016b | NCI-H322M | 1 |
| 17190444 | 10.1021/np068016b | NCI-H23 | 1 |
| 17190444 | 10.1021/np068016b | CCRF-CEM | 1 |
| 17190444 | 10.1021/np068016b | HOP-92 | 1 |
| 17190444 | 10.1021/np068016b | HOP-62 | 1 |
| 17190444 | 10.1021/np068016b | EKVX | 1 |
| 17190444 | 10.1021/np068016b | A549 | 1 |
| 17190444 | 10.1021/np068016b | RPMI-8226 | 1 |
| 17190444 | 10.1021/np068016b | MOLT-4 | 1 |
Data from ChEMBL 36 via Core Engine