Compound Detail
CHEMBL4214441
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CC(=O)OCC1=C2[C@@H](OC(C)=O)C[C@@](C)(OC(C)=O)C(=O)CC[C@@]3(C)O[C@H]3[C@H]2OC1=O
Basic Information
| ChEMBL ID | CHEMBL4214441 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNLNEIIZZQABDP-ACLGETGGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
438.4
MW (Da)
0.94
ALogP
10
HBA
0
HBD
134.8
PSA (Ų)
0.35
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 6500.0 | nM | 5.19 | Inhibition of TNFalpha-stimulated NF-kappaB (unknown origin) expressed in HEK293... | 30067035 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30067035 | 10.1021/acs.jnatprod.8b00161 | HUVEC | 5 |
| 30067035 | 10.1021/acs.jnatprod.8b00161 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine