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Compound Detail

CHEMBL3354456

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O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(CNCc3ccc(F)cc3)c(O)cc(O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3354456
Phase Preclinical
Structure Type MOL
InChI Key NTQIZRRAUVNLTO-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

439.4
MW (Da)
3.42
ALogP
8
HBA
6
HBD
143.4
PSA (Ų)
0.26
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 C23H18FNO7
MW 439.40
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness 0.56

Activity Summary

IC50 3 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.39 6.23 410.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 410.0 nM 6.39 Antimalarial activity against chloroquine-sensitive/mefloquine-resistant Plasmod... 25488841
Plasmodium falciparum IC50 = 700.0 nM 6.16 Antimalarial activity against chloroquine /mefloquine/pyrimethamine-resistant Pl... 25488841
Plasmodium falciparum IC50 = 720.0 nM 6.14 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