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Compound Detail

CHEMBL3289810

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Nc1nc2ccc(OCC(F)(F)F)nc2n1CC(O)c1ccc(C(F)(F)F)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3289810
Phase Preclinical
Structure Type MOL
InChI Key VTCWFCGQSIOJEL-UHFFFAOYSA-N
1
Targets
11
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names

Molecular Properties

454.8
MW (Da)
4.36
ALogP
6
HBA
2
HBD
86.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13ClF6N4O2
MW 454.76
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.55

Activity Summary

IC50 11 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.0 7.5109 10.0 11

Pharmacokinetic Data

Parameter Value Units Species
CL 21.0 mL.min-1.g-1 Mus musculus
CL 45.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 10.0 nM 8.0 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 a... 24914738
Plasmodium falciparum IC50 = 11.79 nM 7.93 Antiplasmodial activity against Plasmodium falciparum Dd2 harboring CYTb-Qi muta... 24914738
Plasmodium falciparum IC50 = 12.04 nM 7.92 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR I... 24914738
Plasmodium falciparum IC50 = 16.45 nM 7.78 Antiplasmodial activity against Plasmodium falciparum Dd2 harboring CRT mutant 24914738
Plasmodium falciparum IC50 = 19.72 nM 7.71 Antiplasmodial activity against Plasmodium falciparum Dd2 harboring DHODH mutant 24914738
Plasmodium falciparum IC50 = 24.6 nM 7.61 Antiplasmodial activity against Plasmodium falciparum Dd2 24914738
Plasmodium falciparum IC50 = 34.13 nM 7.47 Antiplasmodial activity against Plasmodium falciparum Dd2 harboring HSP90 mutant 24914738
Plasmodium falciparum IC50 = 43.0 nM 7.37 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum NF54... 24914738
Plasmodium falciparum IC50 = 61.96 nM 7.21 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR I ... 24914738
Plasmodium falciparum IC50 = 134.8 nM 6.87 Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR I... 24914738
Plasmodium falciparum IC50 = 177.8 nM 6.75 Antiplasmodial activity against Plasmodium falciparum SB1 after 72 hrs by SYBR I... 24914738

Literature References

PubMed DOI Target Context # Activities
24914738 10.1021/jm500535j Plasmodium falciparum 12
24914738 10.1021/jm500535j Voltage-gated inwardly rectifying potassium channel KCNH2 1
24914738 10.1021/jm500535j Liver 1
24914738 10.1021/jm500535j Hepatocyte 1
24914738 10.1021/jm500535j Liver microsome 1
24914738 10.1021/jm500535j Unchecked 1

Data from ChEMBL 36 via Core Engine