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Compound Detail

CHEMBL4517602

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O=c1c2ccc(OCCCCl)cc2[nH]c2cc(Cl)cc(Cl)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4517602
Phase Preclinical
Structure Type MOL
InChI Key SRHHOPBXKDUNFN-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
2
PK Parameters
5
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 -0.38

Activity Summary

IC50 5 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.66 8.135 2.2 4
Plasmodium berghei
CHEMBL612653
 IC50 6.28 6.28 523.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.0 hr Homo sapiens
T1/2 0.9167 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 2.2 nM 8.66 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 inf... 30852885
Plasmodium falciparum IC50 = 2.9 nM 8.54 Antimalarial activity against multidrug-resistant Plasmodium falciparum Dd2 infe... 30852885
Plasmodium falciparum IC50 = 6.6 nM 8.18 Antimalarial activity against multidrug-resistant Plasmodium falciparum 7G8 infe... 30852885
Plasmodium falciparum IC50 = 70.0 nM 7.16 Antimalarial activity against atovaquone-resistant Plasmodium falciparum Tm90-C2... 30852885
Plasmodium berghei IC50 = 523.0 nM 6.28 Antimalarial activity against luciferase-expressing Plasmodium berghei ANKA 676m... 30852885

Literature References

PubMed DOI Target Context # Activities
30852885 10.1021/acs.jmedchem.8b01961 Plasmodium falciparum 4
30852885 10.1021/acs.jmedchem.8b01961 ADMET 2
30852885 10.1021/acs.jmedchem.8b01961 HepG2 1
30852885 10.1021/acs.jmedchem.8b01961 Unchecked 1
30852885 10.1021/acs.jmedchem.8b01961 Plasmodium berghei 1

Data from ChEMBL 36 via Core Engine