Compound Detail
CHEMBL512475
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Basic Information
| ChEMBL ID | CHEMBL512475 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JPSMOGYAVYUWKI-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
384.0
MW (Da)
5.50
ALogP
3
HBA
2
HBD
37.0
PSA (Ų)
0.62
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.42 | 8.1567 | 3.8 | 3 |
| Acetylcholinesterase CHEMBL220 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Botulinum neurotoxin type A CHEMBL5192 | IC50 | 4.5 | 4.5 | 31980.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 3.83 | nM | 8.42 | Antimalarial activity against chloroquine,mefloquine-sensitive Plasmodium falcip... | 18637666 |
| Plasmodium falciparum | IC50 | = | 7.39 | nM | 8.13 | Antimalarial activity against multidrug-resistant Plasmodium falciparum TM91C235 | 18637666 |
| Plasmodium falciparum | IC50 | = | 12.1 | nM | 7.92 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 | 18637666 |
| Acetylcholinesterase | IC50 | = | 500.0 | nM | 6.3 | Inhibition of recombinant human AChE using acetylthiocholine as substrate by Ell... | 35398739 |
| Botulinum neurotoxin type A | IC50 | = | 31980.0 | nM | 4.5 | Inhibition of Clostridium botulinum neurotoxin serotype A light chain metallopro... | 18637666 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18637666 | 10.1021/jm800737y | Plasmodium falciparum | 6 |
| 18637666 | 10.1021/jm800737y | Unchecked | 2 |
| 18637666 | 10.1021/jm800737y | Botulinum neurotoxin type A | 1 |
| 35398739 | 10.1016/j.bmc.2022.116742 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine