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Compound Detail

CHEMBL4451413

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O=c1c2ccc(OCCCCl)cc2[nH]c2ccc(Cl)c(Cl)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4451413
Phase Preclinical
Structure Type MOL
InChI Key URTREXISXVITRL-UHFFFAOYSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

356.6
MW (Da)
5.00
ALogP
2
HBA
1
HBD
42.1
PSA (Ų)
0.41
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12Cl3NO2
MW 356.64
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.31

Activity Summary

IC50 8 meas. best 8.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.51 7.21 3.1 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 3.1 nM 8.51 Antimalarial activity against multidrug-resistant Plasmodium falciparum 7G8 infe... 30852885
Plasmodium falciparum IC50 = 3.2 nM 8.49 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 inf... 30852885
Plasmodium falciparum IC50 = 11.1 nM 7.96 Antimalarial activity against Plasmodium falciparum 3D7 infected in human erythr... 30852885
Plasmodium falciparum IC50 = 17.0 nM 7.77 Antimalarial activity against multidrug-resistant Plasmodium falciparum Dd2 infe... 30852885
Plasmodium falciparum IC50 = 324.0 nM 6.49 Antimalarial activity against drug-resistant Plasmodium falciparum Dd2 harboring... 30852885
Plasmodium falciparum IC50 = 551.0 nM 6.26 Antimalarial activity against drug-resistant Plasmodium falciparum Dd2 harboring... 30852885
Plasmodium falciparum IC50 = 605.0 nM 6.22 Antimalarial activity against drug-resistant Plasmodium falciparum 3D7 harboring... 30852885
Plasmodium falciparum IC50 = 1045.0 nM 5.98 Antimalarial activity against atovaquone-resistant Plasmodium falciparum Tm90-C2... 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 HepG2 1

Data from ChEMBL 36 via Core Engine