Compound Detail
CHEMBL486081
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Basic Information
| ChEMBL ID | CHEMBL486081 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSCLEKFKAKFKGX-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
406.5
MW (Da)
6.59
ALogP
4
HBA
1
HBD
43.4
PSA (Ų)
0.24
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.01
IC50 2 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium yoelii CHEMBL612889 | IC50 | 7.17 | 7.17 | 67.5 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 7.01 | 6.96 | 97.5 | 2 |
| SK-BR-3 CHEMBL613834 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium yoelii | IC50 | = | 67.5 | nM | 7.17 | NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium ... | 22096101 |
| Plasmodium falciparum | EC50 | = | 97.5 | nM | 7.01 | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... | 18579783 |
| Plasmodium falciparum | EC50 | = | 124.4 | nM | 6.91 | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... | 18579783 |
| SK-BR-3 | IC50 | = | 2000.0 | nM | 5.7 | Cytotoxicity against human SKBr3 cells after 72 hrs by MTT assay | 18500794 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20485427 | 10.1038/nature09107 | Plasmodium falciparum | 4 |
| 22096101 | 10.1126/science.1211936 | Plasmodium yoelii | 3 |
| 18579783 | 10.1073/pnas.0802982105 | Plasmodium falciparum | 2 |
| 18500794 | 10.1021/jm7013875 | SK-BR-3 | 1 |
| 20485427 | 10.1038/nature09107 | Unchecked | 1 |
| 20485427 | 10.1038/nature09107 | HepG2 | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Unchecked | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Huh-7 | 1 |
Data from ChEMBL 36 via Core Engine