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Compound Detail

CHEMBL3321963

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CN1CCN(Cc2ccc3nc(Nc4ccc(C(F)(F)F)cn4)[nH]c3c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3321963
Phase Preclinical
Structure Type MOL
InChI Key KXMCAKNRZYTIQI-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names

Molecular Properties

390.4
MW (Da)
3.47
ALogP
5
HBA
2
HBD
60.1
PSA (Ų)
0.71
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 C19H21F3N6
MW 390.41
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.83

Activity Summary

IC50 3 meas. best 7.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.03 6.905 93.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.67 4.67 21500.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 4.0 mL.min-1.g-1 Homo sapiens
Fu 0.275 - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 93.0 nM 7.03 Antiplasmodial activity against Plasmodium falciparum NF54 by SYBR-green based a... 25007124
Plasmodium falciparum IC50 = 166.0 nM 6.78 Antiplasmodial activity against Plasmodium falciparum K1 by SYBR-green based ass... 25007124
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 21500.0 nM 4.67 Inhibition of human ERG 25007124

Literature References

PubMed DOI Target Context # Activities
25007124 10.1021/jm500715u ADMET 3
25007124 10.1021/jm500715u Plasmodium falciparum 2
25007124 10.1021/jm500715u No relevant target 2
25007124 10.1021/jm500715u Liver microsome 2
25007124 10.1021/jm500715u Unchecked 1
25007124 10.1021/jm500715u Plasma 1
25007124 10.1021/jm500715u Hepatocyte 1
25007124 10.1021/jm500715u Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine