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Compound Detail

CHEMBL4579700

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CCN(CC)CCOc1ccc2c(=O)c3c(Cl)cc(Cl)cc3[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4579700
Phase Preclinical
Structure Type MOL
InChI Key HVYHDOVIJLFLJJ-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

379.3
MW (Da)
4.71
ALogP
3
HBA
1
HBD
45.3
PSA (Ų)
0.63
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 C19H20Cl2N2O2
MW 379.29
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.80

Activity Summary

IC50 9 meas. best 8.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.09 6.9888 8.2 8
HepG2
CHEMBL395
 IC50 4.87 4.87 13365.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 8.2 nM 8.09 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 inf... 30852885
Plasmodium falciparum IC50 = 16.0 nM 7.8 Antimalarial activity against Plasmodium falciparum 3D7 infected in human erythr... 30852885
Plasmodium falciparum IC50 = 21.0 nM 7.68 Antimalarial activity against multidrug-resistant Plasmodium falciparum 7G8 infe... 30852885
Plasmodium falciparum IC50 = 22.0 nM 7.66 Antimalarial activity against multidrug-resistant Plasmodium falciparum Dd2 infe... 30852885
Plasmodium falciparum IC50 = 465.0 nM 6.33 Antimalarial activity against atovaquone-resistant Plasmodium falciparum Tm90-C2... 30852885
Plasmodium falciparum IC50 = 612.0 nM 6.21 Antimalarial activity against drug-resistant Plasmodium falciparum 3D7 harboring... 30852885
Plasmodium falciparum IC50 = 668.0 nM 6.17 Antimalarial activity against drug-resistant Plasmodium falciparum Dd2 harboring... 30852885
Plasmodium falciparum IC50 = 1077.0 nM 5.97 Antimalarial activity against drug-resistant Plasmodium falciparum Dd2 harboring... 30852885
HepG2 IC50 = 13365.0 nM 4.87 Cytotoxicity against human HepG2 cells measured after 24 to 36 hrs by resazurin ... 30852885

Literature References

PubMed DOI Target Context # Activities
30852885 10.1021/acs.jmedchem.8b01961 Plasmodium falciparum 9
30852885 10.1021/acs.jmedchem.8b01961 Unchecked 2
30852885 10.1021/acs.jmedchem.8b01961 Plasmodium yoelii 2
30852885 10.1021/acs.jmedchem.8b01961 HepG2 1

Data from ChEMBL 36 via Core Engine