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Compound Detail

CHEMBL4649060

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COc1cc2[nH]c3cc(Oc4ccc(CN5CCOCC5)cc4)ccc3c(=O)c2cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4649060
Phase Preclinical
Structure Type MOL
InChI Key BJRLIRQFTLZXOI-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names

Molecular Properties

450.9
MW (Da)
4.97
ALogP
5
HBA
1
HBD
63.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23ClN2O4
MW 450.92
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.83

Activity Summary

IC50 5 meas. best 9.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 9.16 9.0425 0.7 4
Plasmodium berghei
CHEMBL612653
 IC50 8.13 8.13 7.4 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.1833 hr Homo sapiens
T1/2 0.1833 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 0.69 nM 9.16 Antimalarial activity against multidrug resistant Plasmodium falciparum D6 infec... 32390431
Plasmodium falciparum IC50 = 0.76 nM 9.12 Antimalarial activity against multidrug resistant Plasmodium falciparum Dd2 infe... 32390431
Plasmodium falciparum IC50 = 0.85 nM 9.07 Antimalarial activity against multidrug resistant Plasmodium falciparum Tm90-C2B... 32390431
Plasmodium falciparum IC50 = 1.5 nM 8.82 Antimalarial activity against multidrug resistant Plasmodium falciparum 7G8 infe... 32390431
Plasmodium berghei IC50 = 7.4 nM 8.13 Antimalarial activity against luciferase-expressing Plasmodium berghei ANKA 676m... 32390431

Literature References

PubMed DOI Target Context # Activities
32390431 10.1021/acs.jmedchem.0c00539 Plasmodium falciparum 4
32390431 10.1021/acs.jmedchem.0c00539 Plasmodium yoelii 2
32390431 10.1021/acs.jmedchem.0c00539 ADMET 2
32390431 10.1021/acs.jmedchem.0c00539 HepG2 1
32390431 10.1021/acs.jmedchem.0c00539 Unchecked 1
32390431 10.1021/acs.jmedchem.0c00539 Plasmodium berghei 1
32390431 10.1021/acs.jmedchem.0c00539 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine