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Compound Detail

CHEMBL4472492

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c1ccc(CN[C@@H]2C3CCN(CC3)[C@@H]2Cc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4472492
Phase Preclinical
Structure Type MOL
InChI Key KVCSPXJPSUTKCH-NHCUHLMSSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

306.4
MW (Da)
3.48
ALogP
2
HBA
1
HBD
15.3
PSA (Ų)
0.91
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26N2
MW 306.45
Aromatic Rings 2
Heavy Atoms 23

Activity Summary

IC50 4 meas. best 4.15
EC50 2 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.77 6.595 170.0 2
Unchecked
CHEMBL612545
 IC50 4.15 4.15 71470.0 1
TAMH
CHEMBL4483280
 IC50 4.13 4.1067 74120.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 170.0 nM 6.77 Inhibition of CRT CVIET haplotype mutant in chloroquine-resistant Plasmodium fal... 27173385
Unchecked EC50 = 380.0 nM 6.42 Inhibition of CRT SVMNT haplotype mutant in intermediate chloroquine-resistant P... 27173385
Unchecked IC50 = 71470.0 nM 4.15 Cytotoxicity against human AC10 cells assessed as reduction in cell viability by... 27173385
TAMH IC50 = 74120.0 nM 4.13 Cytotoxicity against TAMH assessed as chloroquine IC50 by measuring reduction in... 27173385
TAMH IC50 = 77760.0 nM 4.11 Cytotoxicity against TAMH assessed as chloroquine IC50 by measuring reduction in... 27173385
TAMH IC50 = 83680.0 nM 4.08 Cytotoxicity against TAMH assessed as chloroquine IC50 by measuring reduction in... 27173385

Literature References

PubMed DOI Target Context # Activities
27173385 10.1016/j.ejmech.2016.04.058 Plasmodium falciparum 12
27173385 10.1016/j.ejmech.2016.04.058 Unchecked 10
27173385 10.1016/j.ejmech.2016.04.058 Chloroquine resistance transporter 5
27173385 10.1016/j.ejmech.2016.04.058 TAMH 4
27173385 10.1016/j.ejmech.2016.04.058 No relevant target 3
27173385 10.1016/j.ejmech.2016.04.058 ADMET 2

Data from ChEMBL 36 via Core Engine