Compound Detail
CHEMBL1831286
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Basic Information
| ChEMBL ID | CHEMBL1831286 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SHJXYTKJNPPAHC-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
274.3
MW (Da)
3.35
ALogP
4
HBA
3
HBD
69.9
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosinase CHEMBL1973 | IC50 | 5.63 | 5.63 | 2320.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.55 | 5.55 | 2820.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.25 | 5.25 | 5660.0 | 1 |
| Radical scavenging activity CHEMBL613712 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.21 | 5.14 | 6170.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 4.32 | 4.32 | 47870.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosinase | IC50 | = | 2320.0 | nM | 5.63 | Inhibition of tyrosinase (unknown origin) using L-DOPA as substrate incubated fo... | 35395370 |
| Cholinesterase | IC50 | = | 2820.0 | nM | 5.55 | Inhibition of BChE (unknown origin) using acetylcholine iodide as substrate incu... | 35395370 |
| Acetylcholinesterase | IC50 | = | 5660.0 | nM | 5.25 | Inhibition of AChE (unknown origin) using acetylcholine iodide as substrate incu... | 35395370 |
| Radical scavenging activity | IC50 | = | 5800.0 | nM | 5.24 | Antioxidant activity assessed as residual DPPH radical scavenging activity after... | 21843909 |
| NON-PROTEIN TARGET | IC50 | = | 6170.0 | nM | 5.21 | Antioxidant activity assessed as superoxide radical scavenging activity after 40... | 21843909 |
| NON-PROTEIN TARGET | IC50 | = | 8430.0 | nM | 5.07 | Antioxidant activity assessed as residual ABTS+ radical scavenging activity afte... | 21843909 |
| Unchecked | IC50 | = | 47870.0 | nM | 4.32 | Inhibition of alpha-glycosidase (unknown origin) using p-NPG as substrate incuba... | 35395370 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21843909 | 10.1016/j.ejmech.2011.07.041 | NON-PROTEIN TARGET | 12 |
| 21843909 | 10.1016/j.ejmech.2011.07.041 | Radical scavenging activity | 1 |
| 35395370 | 10.1016/j.bmcl.2022.128722 | Acetylcholinesterase | 1 |
| 35395370 | 10.1016/j.bmcl.2022.128722 | Cholinesterase | 1 |
| 35395370 | 10.1016/j.bmcl.2022.128722 | Unchecked | 1 |
| 35395370 | 10.1016/j.bmcl.2022.128722 | Tyrosinase | 1 |
| 35395370 | 10.1016/j.bmcl.2022.128722 | PC-3 | 1 |
| 35395370 | 10.1016/j.bmcl.2022.128722 | Escherichia coli | 1 |
| 35395370 | 10.1016/j.bmcl.2022.128722 | Klebsiella pneumoniae | 1 |
| 35395370 | 10.1016/j.bmcl.2022.128722 | Staphylococcus aureus | 1 |
| 35395370 | 10.1016/j.bmcl.2022.128722 | Enterococcus faecalis | 1 |
| 35395370 | 10.1016/j.bmcl.2022.128722 | Candida albicans | 1 |
| 35395370 | 10.1016/j.bmcl.2022.128722 | Cyberlindnera jadinii | 1 |
Data from ChEMBL 36 via Core Engine