Compound Detail
CHEMBL174445
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CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1cccc(-c2ccccc2)[n+]1C.[I-]
Basic Information
| ChEMBL ID | CHEMBL174445 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VQBHTNULUSWHGZ-DVNIKIMTSA-M |
| Parent Compound | CHEMBL1181504 |
| Active Moiety | CHEMBL1181504 |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
458.6
MW (Da)
3.56
ALogP
5
HBA
0
HBD
29.1
PSA (Ų)
0.44
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 8.4 | 7.825 | 4.0 | 2 |
| FM3A CHEMBL614297 | EC50 | 5.72 | 5.72 | 1900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 4.0 | nM | 8.4 | Antiplasmodial activity against chloroquine sensitive Plasmodium falciparum FCR-... | 33479627 |
| Plasmodium falciparum | EC50 | = | 56.0 | nM | 7.25 | In vitro antimalarial activity against chloroquine-sensitive Plasmodium falcipar... | 11855978 |
| FM3A | EC50 | = | 1900.0 | nM | 5.72 | Cytotoxicity against mouse mammary tumor FM3A cells representing a model of host | 11855978 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11855978 | 10.1021/jm0155704 | FM3A | 2 |
| 11855978 | 10.1021/jm0155704 | Plasmodium falciparum | 1 |
| 33479627 | 10.1039/c9md00479c | Plasmodium falciparum | 1 |
| 33479627 | 10.1039/c9md00479c | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine