Compound Detail
CHEMBL1773984
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COC(=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 | CHEMBL1773984 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPORLJWHBRUXGD-HWIUFREPSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
809.0
MW (Da)
2.50
ALogP
14
HBA
7
HBD
221.9
PSA (Ų)
0.12
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil CHEMBL613710 | IC50 | 5.71 | 5.29 | 1970.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil | IC50 | = | 1970.0 | nM | 5.71 | Inhibition of fMLP/CB-activated human neutrophil degranulation assessed as inhib... | 21417387 |
| Neutrophil | IC50 | = | 13600.0 | nM | 4.87 | Inhibition of superoxide anion generation in human neutrophils in the absence of... | 21417387 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21417387 | 10.1021/np100851s | Neutrophil | 2 |
| 21417387 | 10.1021/np100851s | A549 | 1 |
| 21417387 | 10.1021/np100851s | HCT-8 | 1 |
| 21417387 | 10.1021/np100851s | KB | 1 |
| 21417387 | 10.1021/np100851s | DU-145 | 1 |
| 28006911 | 10.1021/acs.jnatprod.6b00748 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine