Compound Detail
CHEMBL459129
AURICULASIN Enter ChEMBL ID:
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CC(C)=CCc1c2c(c(O)c3c(=O)c(-c4ccc(O)c(O)c4)coc13)C=CC(C)(C)O2
Basic Information
| ChEMBL ID | CHEMBL459129 |
| Name | AURICULASIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PSEBCAMYGWGJMH-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
420.5
MW (Da)
5.27
ALogP
6
HBA
3
HBD
100.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.52
Ki 2 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sialidase CHEMBL5189 | Ki | 6.89 | 6.89 | 130.0 | 1 |
| Sialidase CHEMBL5189 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 5.36 | 5.36 | 4400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sialidase | Ki | = | 130.0 | nM | 6.89 | Non-competitive inhibition of Clostridium perfringens neuraminidase using 4-meth... | 24054487 |
| Sialidase | IC50 | = | 300.0 | nM | 6.52 | Inhibition of Clostridium perfringens neuraminidase using 4-methylumbelliferyl-a... | 24054487 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 3600.0 | nM | 5.44 | Inhibition of human recombinant PTP1B using p-nitrophenyl phosphate as substrate... | 26704263 |
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 4400.0 | nM | 5.36 | Non-competitive inhibition of human recombinant PTP1B using p-nitrophenyl phosph... | 26704263 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15270565 | 10.1021/np030554q | Mus musculus | 6 |
| 24054487 | 10.1016/j.bmc.2013.08.049 | Sialidase | 3 |
| 26704263 | 10.1016/j.bmcl.2015.12.021 | Tyrosine-protein phosphatase non-receptor type 1 | 2 |
| 30106294 | 10.1021/acs.jnatprod.8b00321 | Staphylococcus aureus | 1 |
| 30106294 | 10.1021/acs.jnatprod.8b00321 | Staphylococcus epidermidis | 1 |
| 30106294 | 10.1021/acs.jnatprod.8b00321 | Bacillus subtilis | 1 |
| 30106294 | 10.1021/acs.jnatprod.8b00321 | Salmonella typhimurium | 1 |
| 30106294 | 10.1021/acs.jnatprod.8b00321 | Pseudomonas aeruginosa | 1 |
Data from ChEMBL 36 via Core Engine