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Compound Detail

CHEMBL4449669

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NC(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4449669
Phase Preclinical
Structure Type MOL
InChI Key PXJHDOGGBLQFRX-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

449.0
MW (Da)
4.49
ALogP
3
HBA
2
HBD
66.6
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29ClN2O2
MW 448.99
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.35

Activity Summary

IC50 2 meas. best 4.34
EC50 1 meas. best 6.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.32 6.32 482.0 1
Unchecked
CHEMBL612545
 IC50 4.34 4.34 45190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 482.0 nM 6.32 Inhibition of CRT CVIET haplotype mutant in chloroquine-resistant Plasmodium fal... 27173385
Unchecked IC50 = 45190.0 nM 4.34 Cytotoxicity against human AC10 cells assessed as reduction in cell viability by... 27173385

Literature References

PubMed DOI Target Context # Activities
27173385 10.1016/j.ejmech.2016.04.058 Plasmodium falciparum 11
27173385 10.1016/j.ejmech.2016.04.058 Unchecked 7
27173385 10.1016/j.ejmech.2016.04.058 Chloroquine resistance transporter 5
27173385 10.1016/j.ejmech.2016.04.058 No relevant target 3
27173385 10.1016/j.ejmech.2016.04.058 ADMET 2
27173385 10.1016/j.ejmech.2016.04.058 TAMH 1

Data from ChEMBL 36 via Core Engine