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Compound Detail

CHEMBL561221

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CCn1cc/c(=N\c2cccc(CCc3ccccc3)c2)c(Cl)c1.O=S(=O)(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL561221
Phase Preclinical
Structure Type MOL
InChI Key FDHJEZGEMYSYGI-FKWCIMQXSA-N
Parent Compound CHEMBL1197157
Active Moiety CHEMBL1197157
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

336.9
MW (Da)
5.18
ALogP
2
HBA
0
HBD
17.3
PSA (Ų)
0.61
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22ClF3N2O3S
MW 486.94
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.67

Activity Summary

IC50 2 meas. best 5.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.46 5.455 3460.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 3460.0 nM 5.46 Antimalarial activity after 48 hrs against chloroquine-resistant Plasmodium falc... 19467600
Plasmodium falciparum IC50 = 3530.0 nM 5.45 Antimalarial activity after 48 hrs against atovaquone-resistant Plasmodium falci... 19467600

Literature References

PubMed DOI Target Context # Activities
19467600 10.1016/j.bmcl.2009.05.017 Plasmodium falciparum 2

Data from ChEMBL 36 via Core Engine