Compound Detail
CHEMBL501281
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O=[N+]([O-])c1cc(S(=O)(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)sc1Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL501281 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVVZEDXAORNYHA-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
647.4
MW (Da)
8.28
ALogP
6
HBA
2
HBD
101.3
PSA (Ų)
0.16
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.99 | 4.965 | 10300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 5200.0 | nM | 5.28 | Inhibition of Plasmodium falciparum KAS3 expressed in Escherichia coli assessed ... | 19191586 |
| Plasmodium falciparum | IC50 | = | 10300.0 | nM | 4.99 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum D6 by ... | 19191586 |
| Plasmodium falciparum | IC50 | = | 11400.0 | nM | 4.94 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum W2 by ... | 19191586 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19191586 | 10.1021/jm8008103 | Plasmodium falciparum | 2 |
| 19191586 | 10.1021/jm8008103 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine