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Compound Detail

CHEMBL3311433

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O=c1cc(CNCCCCCCNc2ccnc3cc(Cl)ccc23)n(C2CC2)cc1OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3311433
Phase Preclinical
Structure Type MOL
InChI Key LIOLOYTVLKUEJJ-UHFFFAOYSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

531.1
MW (Da)
6.73
ALogP
6
HBA
2
HBD
68.2
PSA (Ų)
0.18
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H35ClN4O2
MW 531.10
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.80

Activity Summary

IC50 6 meas. best 7.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.33 6.7283 47.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 47.0 nM 7.33 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D10 ... 33023291
Plasmodium falciparum IC50 = 64.0 nM 7.19 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... 33023291
Plasmodium falciparum IC50 = 190.0 nM 6.72 Antiplasmodial activity against Plasmodium falciparum 3D7 infected in erythrocyt... 24974345
Plasmodium falciparum IC50 = 320.0 nM 6.5 Antiplasmodial activity against Plasmodium falciparum K1 infected in erythrocyte... 24974345
Plasmodium falciparum IC50 = 463.0 nM 6.33 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 ... 33023291
Plasmodium falciparum IC50 = 505.0 nM 6.3 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 i... 33023291

Literature References

PubMed DOI Target Context # Activities
33023291 10.1021/acs.jmedchem.0c01480 Plasmodium falciparum 4
24974345 10.1016/j.bmcl.2014.06.012 Plasmodium falciparum 3
24974345 10.1016/j.bmcl.2014.06.012 No relevant target 1

Data from ChEMBL 36 via Core Engine