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Compound Detail

CHEMBL4743418

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Oc1ccc(CN2CC(CNc3ccccc3)C3(C2)CN(c2ccccc2)C3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4743418
Phase Preclinical
Structure Type MOL
InChI Key QGLKGYOCOVVFKT-UHFFFAOYSA-N
4
Targets
19
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

399.5
MW (Da)
4.44
ALogP
4
HBA
2
HBD
38.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29N3O
MW 399.54
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.43

Activity Summary

IC50 19 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.24 6.6386 57.0 7
Unchecked
CHEMBL612545
 IC50 6.81 6.0211 155.4 9
Plasmodium berghei
CHEMBL612653
 IC50 6.22 6.22 600.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 57.0 nM 7.24 Antiplasmodial activity against multidrug-sensitive Plasmodium falciparum NF54 t... 33573376
Plasmodium falciparum IC50 = 61.0 nM 7.21 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum Dd2 tr... 33573376
Plasmodium falciparum IC50 = 66.0 nM 7.18 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum K1 tra... 33573376
Unchecked IC50 = 155.4 nM 6.81 Binding affinity to wild type CARL in multidrug-resistant Plasmodium falciparum ... 33573376
Plasmodium falciparum IC50 = 164.0 nM 6.79 Antiplasmodial activity against asexual blood stage Plasmodium falciparum Dd2 as... 33573376
Unchecked IC50 = 332.1 nM 6.48 Binding affinity to CARL M1050I mutant in multidrug-resistant Plasmodium falcipa... 33573376
Plasmodium falciparum IC50 = 405.0 nM 6.39 Antiplasmodial activity against asexual stage Plasmodium falciparum NF54 assesse... 33573376
Unchecked IC50 = 426.7 nM 6.37 Binding affinity to CARL 11072V mutant in multidrug-resistant Plasmodium falcipa... 33573376
Plasmodium berghei IC50 = 600.0 nM 6.22 Antiplasmodial activity against Plasmodium berghei ANKA sporozoites liver stage ... 33573376
Plasmodium falciparum IC50 = 774.0 nM 6.11 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum Dd2 KA... 33573376
Unchecked IC50 = 1309.1 nM 5.88 Binding affinity to CARL E1104K mutant in multidrug-resistant Plasmodium falcipa... 33573376
Unchecked IC50 = 1698.6 nM 5.77 Binding affinity to CARL L1073Q mutant in multidrug-resistant Plasmodium falcipa... 33573376
Unchecked IC50 = 1813.9 nM 5.74 Binding affinity to CARL A1122E mutant in multidrug-resistant Plasmodium falcipa... 33573376
Unchecked IC50 = 1843.5 nM 5.73 Binding affinity to CARL V1053G mutant in multidrug-resistant Plasmodium falcipa... 33573376
Unchecked IC50 = 1936.6 nM 5.71 Binding affinity to CARL I1139K mutant in multidrug-resistant Plasmodium falcipa... 33573376
Unchecked IC50 = 1983.0 nM 5.7 Binding affinity to CARL L1108W mutant in multidrug-resistant Plasmodium falcipa... 33573376
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 2200.0 nM 5.66 Inhibition of human ERG incubated for 4 hrs by fluorescene microplate reader ass... 33573376
Plasmodium falciparum IC50 = 2800.0 nM 5.55 Antiplasmodial activity against asexual stage Plasmodium falciparum NF54 assesse... 33573376

Literature References

PubMed DOI Target Context # Activities
33573376 10.1021/acs.jmedchem.1c00034 Unchecked 21
33573376 10.1021/acs.jmedchem.1c00034 Plasmodium falciparum 13
33573376 10.1021/acs.jmedchem.1c00034 CHO 1
33573376 10.1021/acs.jmedchem.1c00034 HepG2 1
33573376 10.1021/acs.jmedchem.1c00034 Plasmodium berghei 1
33573376 10.1021/acs.jmedchem.1c00034 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine