Compound Detail
CHEMBL2296788
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Basic Information
| ChEMBL ID | CHEMBL2296788 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KZUJJPCTENPKOE-XBXARRHUSA-N |
4
Targets
7
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
299.3
MW (Da)
2.18
ALogP
4
HBA
4
HBD
89.8
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.79
EC50 2 meas. best 4.77
Ki 1 meas. best 5.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.79 | 4.91 | 1630.0 | 2 |
| Unchecked CHEMBL612545 | Ki | 5.76 | 5.76 | 1740.0 | 1 |
| Acetylcholinesterase CHEMBL220 | EC50 | 4.77 | 4.77 | 16870.0 | 1 |
| Cholinesterase CHEMBL1914 | EC50 | 4.38 | 4.38 | 41290.0 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 4.14 | 4.14 | 72100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1630.0 | nM | 5.79 | Inhibition of baker's yeast alpha-glucosidase using pNPG as substrate by spectro... | 26974386 |
| Unchecked | Ki | = | 1740.0 | nM | 5.76 | Uncompetitive inhibition of baker's yeast alpha-glucosidase using pNPG as substr... | 26974386 |
| Acetylcholinesterase | EC50 | = | 16870.0 | nM | 4.77 | Inhibition of AChE (unknown origin) by Ellman's method | 37856864 |
| Cholinesterase | EC50 | = | 41290.0 | nM | 4.38 | Inhibition of butyrylcholinesterase (unknown origin) | 37856864 |
| No relevant target | IC50 | = | 72100.0 | nM | 4.14 | Antioxidant activity assessed as DPPH radical scavenging activity incubated for ... | 28006914 |
| Unchecked | IC50 | = | 92800.0 | nM | 4.03 | Inhibition of Acyrthosiphon pisum phenoloxidase using L-DOPA as substrate preinc... | 28006914 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26974386 | 10.1016/j.ejmech.2016.02.044 | Unchecked | 2 |
| - | 10.1007/s00044-012-0419-x | Tyrosinase | 1 |
| 28006914 | 10.1021/acs.jnatprod.6b00720 | No relevant target | 1 |
| 28006914 | 10.1021/acs.jnatprod.6b00720 | Unchecked | 1 |
| 28006914 | 10.1021/acs.jnatprod.6b00720 | Mushroom tyrosinase | 1 |
| 37856864 | 10.1021/acs.jnatprod.3c00465 | Helicoverpa armigera | 1 |
| 37856864 | 10.1021/acs.jnatprod.3c00465 | Acetylcholinesterase | 1 |
| 37856864 | 10.1021/acs.jnatprod.3c00465 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine