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Compound Detail

CHEMBL3354448

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O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(CNCCc3ccccc3F)c(O)cc(O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3354448
Phase Preclinical
Structure Type MOL
InChI Key BKUXSDULXRCZKA-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

453.4
MW (Da)
3.46
ALogP
8
HBA
6
HBD
143.4
PSA (Ų)
0.19
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20FNO7
MW 453.42
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness 0.48

Activity Summary

IC50 3 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.96 6.7767 110.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 110.0 nM 6.96 Antimalarial activity against chloroquine-sensitive/mefloquine-resistant Plasmod... 25488841
Plasmodium falciparum IC50 = 180.0 nM 6.75 Antimalarial activity against chloroquine /mefloquine/pyrimethamine-resistant Pl... 25488841
Plasmodium falciparum IC50 = 240.0 nM 6.62 Antimalarial activity against chloroquine-resistant/mefloquine-sensitive Plasmod... 25488841

Literature References

PubMed DOI Target Context # Activities
25488841 10.1016/j.bmcl.2014.11.039 Plasmodium falciparum 3
25488841 10.1016/j.bmcl.2014.11.039 No relevant target 1

Data from ChEMBL 36 via Core Engine