Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3289806

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN1CCN(c2ccc3nc(N)n(CC(O)c4ccc(C(F)(F)F)cc4Cl)c3n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3289806
Phase Preclinical
Structure Type MOL
InChI Key ZQMUEFCLRDQIPA-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
3
PK Parameters
13
Publications
0
Known Names

Molecular Properties

454.9
MW (Da)
3.17
ALogP
7
HBA
2
HBD
83.4
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22ClF3N6O
MW 454.88
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.55

Activity Summary

IC50 10 meas. best 7.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.42 6.9067 37.9 6
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.3 5.3 5000.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.91 4.91 12200.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.85 4.85 14100.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.55 4.55 27900.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 21.0 mL.min-1.g-1 Homo sapiens
CL 102.0 mL.min-1.g-1 Mus musculus
Fu 0.234 - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 37.88 nM 7.42 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR I... 24914738
Plasmodium falciparum IC50 = 85.0 nM 7.07 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 a... 24914738
Plasmodium falciparum IC50 = 89.0 nM 7.05 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum NF54... 24914738
Plasmodium falciparum IC50 = 156.04 nM 6.81 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR I ... 24914738
Plasmodium falciparum IC50 = 219.6 nM 6.66 Antiplasmodial activity against Plasmodium falciparum SB1 after 72 hrs by SYBR I... 24914738
Plasmodium falciparum IC50 = 369.6 nM 6.43 Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR I... 24914738
Cytochrome P450 2C19 IC50 = 5000.0 nM 5.3 Inhibition of CYP2C19 (unknown origin) 24914738
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 12200.0 nM 4.91 Inhibition of human ERG 24914738
Cytochrome P450 3A4 IC50 = 14100.0 nM 4.85 Inhibition of CYP3A4 (unknown origin) 24914738
Cytochrome P450 2D6 IC50 = 27900.0 nM 4.55 Inhibition of CYP2D6 (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 Cytochrome P450 2C9 1
24914738 10.1021/jm500535j Cytochrome P450 1A2 1
24914738 10.1021/jm500535j Cytochrome P450 2C19 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 Liver microsome 1
24914738 10.1021/jm500535j Plasma 1
24914738 10.1021/jm500535j Cytochrome P450 2D6 1
24914738 10.1021/jm500535j Liver 1
24914738 10.1021/jm500535j Hepatocyte 1
24914738 10.1021/jm500535j Unchecked 1

Data from ChEMBL 36 via Core Engine