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Compound Detail

CHEMBL564704

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Cn1cc/c(=N\c2cccc(CCc3ccccc3)c2)c(N)c1.O=S(=O)(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL564704
Phase Preclinical
Structure Type MOL
InChI Key GSEWMSLDKWAHKN-QPNALZDCSA-N
Parent Compound CHEMBL1197270
Active Moiety CHEMBL1197270
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

303.4
MW (Da)
3.62
ALogP
3
HBA
1
HBD
43.3
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22F3N3O3S
MW 453.49
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.60

Activity Summary

IC50 2 meas. best 5.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.83 5.745 1470.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 1470.0 nM 5.83 Antimalarial activity after 48 hrs against chloroquine-resistant Plasmodium falc... 19467600
Plasmodium falciparum IC50 = 2210.0 nM 5.66 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