Compound Detail
CHEMBL2163794
OXYACANTHINE SULFATE Enter ChEMBL ID:
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COc1cc2c3cc1Oc1c(OO)c(OC)cc4c1[C@H](Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]3N(C)CC2)N(C)CC4.O=S(=O)(O)O
Basic Information
| ChEMBL ID | CHEMBL2163794 |
| Name | OXYACANTHINE SULFATE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVBVCFCKQXBCAB-CNORLSDQSA-N |
| Parent Compound | CHEMBL2219880 |
| Active Moiety | CHEMBL2219880 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
610.7
MW (Da)
6.70
ALogP
9
HBA
2
HBD
93.1
PSA (Ų)
0.19
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 5.72 | 5.72 | 1890.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 1890.0 | nM | 5.72 | Inhibition of human BChE by Ellman's method | 23062825 |
| Cholinesterase | IC50 | = | 4100.0 | nM | 5.39 | Inhibition of horse BChE by Ellman's method | 23062825 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23062825 | 10.1016/j.bmc.2012.09.040 | Cholinesterase | 3 |
| 23062825 | 10.1016/j.bmc.2012.09.040 | Acetylcholinesterase | 2 |
| 23062825 | 10.1016/j.bmc.2012.09.040 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine