Compound Detail
CHEMBL597863
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Basic Information
| ChEMBL ID | CHEMBL597863 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WCDFZLNNQXOVSZ-MXZHIVQLSA-M |
| Parent Compound | CHEMBL1615722 |
| Active Moiety | CHEMBL1615722 |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
264.3
MW (Da)
3.97
ALogP
0
HBA
0
HBD
3.9
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.04
IC50 1 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 7.04 | 7.01 | 90.7 | 2 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 90.7 | nM | 7.04 | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... | 18579783 |
| Plasmodium falciparum | EC50 | = | 103.7 | nM | 6.98 | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... | 18579783 |
| Acetylcholinesterase | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substra... | 28242549 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18579783 | 10.1073/pnas.0802982105 | Plasmodium falciparum | 2 |
| 28242549 | 10.1016/j.ejmech.2017.02.042 | No relevant target | 2 |
| 28242549 | 10.1016/j.ejmech.2017.02.042 | Acetylcholinesterase | 2 |
| 28242549 | 10.1016/j.ejmech.2017.02.042 | Cholinesterase | 2 |
| 34323486 | 10.1021/acs.jmedchem.1c00465 | c-di-GMP G-quadruplex | 2 |
| 18579783 | 10.1073/pnas.0802982105 | Unchecked | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Huh-7 | 1 |
| 28242549 | 10.1016/j.ejmech.2017.02.042 | Amyloid-beta precursor protein | 1 |
| 34323486 | 10.1021/acs.jmedchem.1c00465 | Pseudomonas aeruginosa | 1 |
Data from ChEMBL 36 via Core Engine