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Compound Detail

CHEMBL110097

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CN(C)C(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)N(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL110097
Phase Preclinical
Structure Type MOL
InChI Key MCXJKBWYUVHKDK-UHFFFAOYSA-N
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
2.69
ALogP
2
HBA
0
HBD
40.6
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24N2O2
MW 348.45
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.16

Activity Summary

IC50 5 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.05 4.754 9000.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 9000.0 nM 5.05 Concentration required to reduce chloroquine IC50 by 50% 12109904
Plasmodium falciparum IC50 = 12000.0 nM 4.92 Antimicrobial activity against Plasmodium falciparum 20185316
Plasmodium falciparum IC50 = 12400.0 nM 4.91 In vitro inhibitory activity against multidrug-resistant Plasmodium falciparum W... 12109904
Plasmodium falciparum IC50 = 35500.0 nM 4.45 In vitro inhibitory activity against multidrug-resistant Plasmodium falciparum W... 12109904
Plasmodium falciparum IC50 = 36000.0 nM 4.44 Antimicrobial activity against Plasmodium falciparum 20185316

Literature References

PubMed DOI Target Context # Activities
12109904 10.1021/jm011046l Plasmodium falciparum 8
12109904 10.1021/jm011046l No relevant target 6
12109904 10.1021/jm011046l ADMET 2
12109904 10.1021/jm011046l Unchecked 2
20185316 10.1016/j.bmc.2010.01.068 Plasmodium falciparum 2
24333581 10.1016/j.ejmech.2013.10.076 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine