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Compound Detail

CHEMBL4854616

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CC(C)(C)c1ccc(-c2nnc(C3CC(Br)=NO3)o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4854616
Phase Preclinical
Structure Type MOL
InChI Key AEOBOORNXVKNNX-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

350.2
MW (Da)
4.20
ALogP
5
HBA
0
HBD
60.5
PSA (Ų)
0.81
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H16BrN3O2
MW 350.22
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.15

Activity Summary

IC50 6 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.46 6.56 35.0 3
Leishmania infantum
CHEMBL612848
 IC50 5.46 5.46 3500.0 1
Leishmania tropica
CHEMBL612881
 IC50 5.12 5.12 7500.0 1
BMDM
CHEMBL4296525
 IC50 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 35.0 nM 7.46 Antimalarial activity against chloroquine sensitive Plasmodium falciparum D10 in... 34795860
Plasmodium falciparum IC50 = 58.0 nM 7.24 Antimalarial activity against chloroquine resistant Plasmodium falciparum W2 inf... 34795860
Leishmania infantum IC50 = 3500.0 nM 5.46 Antileishmanial activity against Leishmania infantum (MHOM/TN/80/IPTI) promastig... 34795860
Leishmania tropica IC50 = 7500.0 nM 5.12 Antileishmanial activity against Leishmania tropica (MHOM/SY/2012/ISS3130) proma... 34795860
Plasmodium falciparum IC50 = 10400.0 nM 4.98 Antimalarial activity against asexual late stage (IV-V) Plasmodium falciparum 3D... 34795860
BMDM IC50 = 40000.0 nM 4.4 Cytotoxicity against mouse BMDM cells assessed as reduction in cell viability in... 34795860

Literature References

PubMed DOI Target Context # Activities
34795860 10.1021/acsmedchemlett.1c00354 ADMET 4
34795860 10.1021/acsmedchemlett.1c00354 Plasmodium falciparum 3
34795860 10.1021/acsmedchemlett.1c00354 Leishmania infantum 1
34795860 10.1021/acsmedchemlett.1c00354 Leishmania tropica 1
34795860 10.1021/acsmedchemlett.1c00354 BMDM 1

Data from ChEMBL 36 via Core Engine