Compound Detail
CHEMBL3326047
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COc1c(O)c(CN2CCC[C@H]2C(=O)O)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O
Basic Information
| ChEMBL ID | CHEMBL3326047 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHZLUZYQOPINBD-GYHMACIDSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
455.4
MW (Da)
-1.15
ALogP
11
HBA
6
HBD
186.4
PSA (Ų)
0.29
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| THP-1 CHEMBL614245 | IC50 | 6.04 | 5.315 | 918.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| THP-1 | IC50 | = | 918.0 | nM | 6.04 | Inhibition of LPS-induced IL6 production in human THP1 cells after 24 hrs | 25111439 |
| THP-1 | IC50 | = | 25500.0 | nM | 4.59 | Inhibition of LPS-induced TNFalpha production in human THP1 cells after 24 hrs | 25111439 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25111439 | 10.1021/jm500901e | THP-1 | 2 |
| 25111439 | 10.1021/jm500901e | NON-PROTEIN TARGET | 1 |
| 25111439 | 10.1021/jm500901e | B-cell | 1 |
| 25111439 | 10.1021/jm500901e | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine