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Compound Detail

CHEMBL4777661

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O=C(Cn1cc(COc2ccc(Br)cc2)nn1)NCCNc1ccnc2cc(Cl)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4777661
Phase Preclinical
Structure Type MOL
InChI Key FTOTXIJPMYUDKU-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

515.8
MW (Da)
4.05
ALogP
7
HBA
2
HBD
94.0
PSA (Ų)
0.33
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20BrClN6O2
MW 515.80
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.98

Activity Summary

IC50 10 meas. best 8.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.53 7.3111 2.9 9
Vero
CHEMBL391
 IC50 7.41 7.41 38.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 2.94 nM 8.53 Antimalarial activity against CQ-resistant Plasmodium falciparum RKL-9 34655985
Plasmodium falciparum IC50 = 2.94 nM 8.53 Antimalarial activity against Chloroquine resistant Plasmodium falciparum RKL-9 ... 37163950
Plasmodium falciparum IC50 = 2.94 nM 8.53 Antimalarial activity against Plasmodium falciparum RKL-9 assessed as parasite g... 37556947
Plasmodium falciparum IC50 = 2.94 nM 8.53 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
Vero IC50 = 38.75 nM 7.41 Cytotoxicity against African green monkey VERO cell by MTT assay 33388593
Plasmodium falciparum IC50 = 40.0 nM 7.4 Antimalarial activity against Plasmodium falciparum 3D7 at asexual stage infecte... 37556947
Plasmodium falciparum IC50 = 40.0 nM 7.4 Antimalarial activity against CQ-sensitive Plasmodium falciparum 3D7 at asexual ... 37542987
Plasmodium falciparum IC50 = 8500.0 nM 5.07 Antimalarial activity against Plasmodium falciparum RKL9 gametocytes incubated f... 33045660
Plasmodium falciparum IC50 = 40000.0 nM 4.4 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
33045660 10.1016/j.ejmech.2020.112889 Plasmodium falciparum 1
34655985 10.1016/j.ejmech.2021.113865 Vero 1
34655985 10.1016/j.ejmech.2021.113865 ADMET 1
33388593 10.1016/j.ejmech.2020.113069 Vero 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