Compound Detail
CHEMBL601724
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Basic Information
| ChEMBL ID | CHEMBL601724 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PWMSYGNENFVGRM-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
386.4
MW (Da)
5.44
ALogP
4
HBA
1
HBD
56.4
PSA (Ų)
0.48
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 5.3 | 5.3 | 4990.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.96 | 4.96 | 10900.0 | 1 |
| Brain CHEMBL4296527 | IC50 | 4.21 | 4.21 | 61290.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 3000.0 | nM | 5.52 | Antimalarial activity against chloroquine-sensitive asexual erythrocyte stage of... | 28197312 |
| Cholinesterase | IC50 | = | 4990.0 | nM | 5.3 | Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrat... | 29429576 |
| Unchecked | IC50 | = | 10900.0 | nM | 4.96 | Inhibition of beta-hematin formation incubated for 5 to 6 hrs by NP40 detergent-... | 28197312 |
| Brain | IC50 | = | 61290.0 | nM | 4.21 | Antioxidant activity in brain homogenate (unknown origin) assessed as decrease i... | 29429576 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29429576 | 10.1016/j.bmc.2018.01.029 | Mus musculus | 10 |
| 20485428 | 10.1038/nature09099 | Plasmodium falciparum | 2 |
| 28197312 | 10.1021/acsmedchemlett.6b00416 | Plasmodium falciparum | 2 |
| 29429576 | 10.1016/j.bmc.2018.01.029 | Acetylcholinesterase | 2 |
| 29429576 | 10.1016/j.bmc.2018.01.029 | Cholinesterase | 2 |
| 28197312 | 10.1021/acsmedchemlett.6b00416 | Unchecked | 1 |
| 29429576 | 10.1016/j.bmc.2018.01.029 | Brain | 1 |
Data from ChEMBL 36 via Core Engine