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Compound Detail

CHEMBL3289803

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Nc1nc2ccc(C(F)(F)F)cc2n1CC(O)c1ccc(C(F)(F)F)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3289803
Phase Preclinical
Structure Type MOL
InChI Key KAHGRTFKEJELQL-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
3
PK Parameters
13
Publications
0
Known Names

Molecular Properties

423.7
MW (Da)
5.04
ALogP
4
HBA
2
HBD
64.1
PSA (Ų)
0.58
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H12ClF6N3O
MW 423.74
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.09

Activity Summary

IC50 10 meas. best 8.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.49 7.6033 3.2 6
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.57 5.57 2700.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.58 4.58 26300.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.55 4.55 27900.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 4.53 4.53 29400.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 9.0 mL.min-1.g-1 Homo sapiens
CL 62.0 mL.min-1.g-1 Mus musculus
Fu 0.01 - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 3.25 nM 8.49 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR I... 24914738
Plasmodium falciparum IC50 = 10.0 nM 8.0 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 a... 24914738
Plasmodium falciparum IC50 = 24.1 nM 7.62 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR I ... 24914738
Plasmodium falciparum IC50 = 48.7 nM 7.31 Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR I... 24914738
Plasmodium falciparum IC50 = 53.0 nM 7.28 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum NF54... 24914738
Plasmodium falciparum IC50 = 121.3 nM 6.92 Antiplasmodial activity against Plasmodium falciparum SB1 after 72 hrs by SYBR I... 24914738
Cytochrome P450 2C19 IC50 = 2700.0 nM 5.57 Inhibition of CYP2C19 (unknown origin) 24914738
Cytochrome P450 2D6 IC50 = 26300.0 nM 4.58 Inhibition of CYP2D6 (unknown origin) 24914738
Cytochrome P450 2C9 IC50 = 27900.0 nM 4.55 Inhibition of CYP2C9 (unknown origin) 24914738
Cytochrome P450 1A2 IC50 = 29400.0 nM 4.53 Inhibition of CYP1A2 (unknown origin) 24914738

Literature References

PubMed DOI Target Context # Activities
24914738 10.1021/jm500535j Plasmodium falciparum 6
24914738 10.1021/jm500535j No relevant target 2
24914738 10.1021/jm500535j Plasma 1
24914738 10.1021/jm500535j Voltage-gated inwardly rectifying potassium channel KCNH2 1
24914738 10.1021/jm500535j Cytochrome P450 3A4 1
24914738 10.1021/jm500535j Cytochrome P450 2C19 1
24914738 10.1021/jm500535j Liver microsome 1
24914738 10.1021/jm500535j Cytochrome P450 2D6 1
24914738 10.1021/jm500535j Cytochrome P450 2C9 1
24914738 10.1021/jm500535j Cytochrome P450 1A2 1
24914738 10.1021/jm500535j Hepatocyte 1
24914738 10.1021/jm500535j Liver 1
24914738 10.1021/jm500535j Unchecked 1

Data from ChEMBL 36 via Core Engine