Compound Detail
CHEMBL4104192
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CCCC(=O)c1c(O)c(CC2=C(O)C(C)(C)C(O)=C(C(C)=O)C2=O)c(O)c(CC2=C(O)C(C)(C)C(O)=C(C(C)=O)C2=O)c1O
Basic Information
| ChEMBL ID | CHEMBL4104192 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ABMAWOVWVRXUCA-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
612.6
MW (Da)
4.52
ALogP
12
HBA
7
HBD
227.0
PSA (Ų)
0.15
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nippostrongylus brasiliensis CHEMBL613822 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
| Neuraminidase CHEMBL1667685 | IC50 | 4.53 | 4.53 | 29570.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nippostrongylus brasiliensis | IC50 | = | 28000.0 | nM | 4.55 | Nematocidal activity against Nippostrongylus brasiliensis L4 larval stage | 28231520 |
| Neuraminidase | IC50 | = | 29570.0 | nM | 4.53 | Inhibition of influenza A virus A/Anhui/1/2005 (H5N1) neuraminidase H274Y mutant... | 38283223 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28231520 | 10.1016/j.ejmech.2017.02.005 | Nippostrongylus brasiliensis | 1 |
| 38283223 | 10.1039/d3md00513e | Neuraminidase | 1 |
Data from ChEMBL 36 via Core Engine