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Compound Detail

CHEMBL4798032

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Nc1ncc(-c2ccc(C(=O)N3CCNCC3)cc2)nc1-c1ccc(C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4798032
Phase Preclinical
Structure Type MOL
InChI Key GGOFGCMPKAWHEZ-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
6
PK Parameters
11
Publications
0
Known Names

Molecular Properties

427.4
MW (Da)
3.46
ALogP
5
HBA
2
HBD
84.1
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20F3N5O
MW 427.43
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.11

Activity Summary

IC50 10 meas. best 9.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium berghei
CHEMBL612653
 IC50 9.04 9.04 0.9 1
Plasmodium falciparum
CHEMBL364
 IC50 8.33 7.8667 4.7 6
Unchecked
CHEMBL612545
 IC50 7.64 7.64 23.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.0 5.0 10000.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 65.0 ng.hr.mL-1 Plasmodium falciparum
CL 10.3 mL.min-1.kg-1 Rattus norvegicus
F 98.0 % Rattus norvegicus
T1/2 5.3 hr Rattus norvegicus
T1/2 7.8 hr Rattus norvegicus
Vd 5.5 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium berghei IC50 = 0.92 nM 9.04 Antiplasmodial activity against luciferase expressing Plasmodium berghei sporozo... 27748596
Plasmodium falciparum IC50 = 4.7 nM 8.33 Antimalarial activity against Plasmodium falciparum K1 33131885
Plasmodium falciparum IC50 = 5.2 nM 8.28 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum K1 inf... 27748596
Plasmodium falciparum IC50 = 5.4 nM 8.27 Antiplasmodial activity against multidrug-sensitive Plasmodium falciparum NF54 i... 27748596
Plasmodium falciparum IC50 = 5.4 nM 8.27 Antimalarial activity against Plasmodium falciparum NF54 33131885
Unchecked IC50 = 23.0 nM 7.64 Inhibition of Plasmodium vivax PI4K 33131885
Plasmodium falciparum IC50 = 66.0 nM 7.18 Antiplasmodial activity against late stage (IV/V) Plasmodium falciparum NF54 gam... 27748596
Plasmodium falciparum IC50 = 134.0 nM 6.87 Antiplasmodial activity against early stage (II/III) Plasmodium falciparum NF54 ... 27748596
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 10000.0 nM 5.0 Inhibition of human ERG by IonWorks patch clamp electrophysiology method 27748596
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 10100.0 nM 5.0 Inhibition of human ERG 33131885

Literature References

PubMed DOI Target Context # Activities
27748596 10.1021/acs.jmedchem.6b01265 ADMET 11
27748596 10.1021/acs.jmedchem.6b01265 Plasmodium falciparum 6
27748596 10.1021/acs.jmedchem.6b01265 Plasmodium berghei 6
27748596 10.1021/acs.jmedchem.6b01265 Unchecked 2
27748596 10.1021/acs.jmedchem.6b01265 No relevant target 2
33131885 10.1016/j.ejmech.2020.112955 Plasmodium falciparum 2
27748596 10.1021/acs.jmedchem.6b01265 Voltage-gated inwardly rectifying potassium channel KCNH2 1
33131885 10.1016/j.ejmech.2020.112955 No relevant target 1
33131885 10.1016/j.ejmech.2020.112955 Voltage-gated inwardly rectifying potassium channel KCNH2 1
33131885 10.1016/j.ejmech.2020.112955 Unchecked 1
33131885 10.1016/j.ejmech.2020.112955 Plasmodium berghei 1

Data from ChEMBL 36 via Core Engine