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Compound Detail

CHEMBL5272909

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O=C(Cn1cc(COc2ccc(Br)cc2)nn1)NCCCNc1ccnc2cc(Cl)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5272909
Phase Preclinical
Structure Type MOL
InChI Key HNUCUDXASWYTJO-UHFFFAOYSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

529.8
MW (Da)
4.44
ALogP
7
HBA
2
HBD
94.0
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22BrClN6O2
MW 529.83
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.90

Activity Summary

IC50 8 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.8 7.23 16.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 16.01 nM 7.8 Antimalarial activity against CQ-resistant Plasmodium falciparum RKL-9 34655985
Plasmodium falciparum IC50 = 16.01 nM 7.8 Antimalarial activity against Chloroquine resistant Plasmodium falciparum RKL-9 ... 37163950
Plasmodium falciparum IC50 = 16.01 nM 7.8 Antimalarial activity against Plasmodium falciparum RKL-9 assessed as parasite g... 37556947
Plasmodium falciparum IC50 = 16.01 nM 7.8 Antimalarial activity against CQ-resistant Plasmodium falciparum RKL-9 field iso... 37542987
Plasmodium falciparum IC50 = 38.75 nM 7.41 Antimalarial activity against CQ-sensitive Plasmodium falciparum 3D7 34655985
Plasmodium falciparum IC50 = 38.75 nM 7.41 Antimalarial activity against Plasmodium falciparum 3D7 at asexual stage infecte... 37556947
Plasmodium falciparum IC50 = 38.75 nM 7.41 Antimalarial activity against CQ-sensitive Plasmodium falciparum 3D7 at asexual ... 37542987
Plasmodium falciparum IC50 = 38750.0 nM 4.41 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 as... 37163950

Literature References

PubMed DOI Target Context # Activities
34655985 10.1016/j.ejmech.2021.113865 Plasmodium falciparum 2
37163950 10.1016/j.ejmech.2023.115458 Plasmodium falciparum 2
37556947 10.1016/j.ejmech.2023.115694 Plasmodium falciparum 2
37542987 10.1016/j.ejmech.2023.115699 Plasmodium falciparum 2
34655985 10.1016/j.ejmech.2021.113865 Vero 1
34655985 10.1016/j.ejmech.2021.113865 ADMET 1
37163950 10.1016/j.ejmech.2023.115458 Vero 1
37556947 10.1016/j.ejmech.2023.115694 ADMET 1

Data from ChEMBL 36 via Core Engine