Compound Detail
CHEMBL508781
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COc1cc2c3cc1Oc1c(O)c(OC)cc4c1[C@H](Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]3N(C)CC2)N(C)CC4
Basic Information
| ChEMBL ID | CHEMBL508781 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LFFQVHXIFJLJSP-IZLXSDGUSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
594.7
MW (Da)
6.56
ALogP
8
HBA
2
HBD
83.9
PSA (Ų)
0.27
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.35
Ki 2 meas. best 5.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.35 | 6.1 | 446.0 | 2 |
| Cholinesterase CHEMBL1914 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Cholinesterase CHEMBL1914 | Ki | 5.19 | 4.795 | 6410.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 446.0 | nM | 6.35 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D6 i... | 9917283 |
| Cholinesterase | IC50 | = | 800.0 | nM | 6.1 | Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured ... | 30701972 |
| Plasmodium falciparum | IC50 | = | 1400.0 | nM | 5.85 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 i... | 9917283 |
| Cholinesterase | Ki | = | 6410.0 | nM | 5.19 | Mixed-type inhibition of human BuChE assessed as enzyme-inhibitor complex using ... | 30701972 |
| Cholinesterase | Ki | = | 39700.0 | nM | 4.4 | Mixed-type inhibition of human BuChE assessed as enzyme-substrate-inhibitor comp... | 30701972 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30701972 | 10.1021/acs.jnatprod.8b00592 | Cholinesterase | 3 |
| 9917283 | 10.1021/np980144f | Plasmodium falciparum | 2 |
| 9917283 | 10.1021/np980144f | Unchecked | 2 |
| 9917283 | 10.1021/np980144f | KB | 1 |
| 30701972 | 10.1021/acs.jnatprod.8b00592 | Unchecked | 1 |
| 30701972 | 10.1021/acs.jnatprod.8b00592 | Acetylcholinesterase | 1 |
| 30701972 | 10.1021/acs.jnatprod.8b00592 | Prolyl endopeptidase | 1 |
| 30701972 | 10.1021/acs.jnatprod.8b00592 | Glycogen synthase kinase-3 beta | 1 |
| 30701972 | 10.1021/acs.jnatprod.8b00592 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine