Compound Detail
CHEMBL206646
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Basic Information
| ChEMBL ID | CHEMBL206646 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VSHUQLRHTJOKTA-XBXARRHUSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
15
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 5.73
Ki 1 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 5.75 | 5.75 | 1770.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.73 | 5.73 | 1860.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.62 | 4.62 | 23800.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.36 | 4.36 | 44100.0 | 1 |
| Radical scavenging activity CHEMBL613712 | IC50 | 4.32 | 4.32 | 47600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 1770.0 | nM | 5.75 | Uncompetitive inhibition of baker's yeast alpha-glucosidase using pNPG as substr... | 26974386 |
| Unchecked | IC50 | = | 1860.0 | nM | 5.73 | Inhibition of baker's yeast alpha-glucosidase using pNPG as substrate by spectro... | 26974386 |
| Plasmodium falciparum | IC50 | = | 23800.0 | nM | 4.62 | Antiplasmodial activity against multidrug-resistant Plasmodium falciparum K1 inf... | 26928423 |
| NON-PROTEIN TARGET | IC50 | = | 44100.0 | nM | 4.36 | Antioxidant activity assessed as inhibition of xanthine-xanthine oxidase generat... | 23282106 |
| Radical scavenging activity | IC50 | = | 47600.0 | nM | 4.32 | Antioxidant activity assessed as DPPH radical scavenging activity after 30 mins | 23282106 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34460260 | 10.1021/acs.jnatprod.1c00435 | N2a | 7 |
| 26974386 | 10.1016/j.ejmech.2016.02.044 | Unchecked | 5 |
| 19524439 | 10.1016/j.bmcl.2009.05.115 | B16 | 3 |
| 19524439 | 10.1016/j.bmcl.2009.05.115 | Tyrosinase | 3 |
| 26928423 | 10.1021/acs.jnatprod.5b01054 | Plasmodium falciparum | 2 |
| 16442796 | 10.1016/j.bmcl.2006.01.022 | Tyrosinase | 1 |
| 16442796 | 10.1016/j.bmcl.2006.01.022 | Rattus norvegicus | 1 |
| 16442796 | 10.1016/j.bmcl.2006.01.022 | Radical scavenging activity | 1 |
| 23282106 | 10.1021/np300655y | NON-PROTEIN TARGET | 1 |
| 23282106 | 10.1021/np300655y | Radical scavenging activity | 1 |
| 26974386 | 10.1016/j.ejmech.2016.02.044 | Beta-glucosidase | 1 |
| 26974386 | 10.1016/j.ejmech.2016.02.044 | Alpha amylase | 1 |
| 26928423 | 10.1021/acs.jnatprod.5b01054 | KB | 1 |
| 26928423 | 10.1021/acs.jnatprod.5b01054 | Vero | 1 |
| 34460260 | 10.1021/acs.jnatprod.1c00435 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine