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Compound Detail

CHEMBL4862588

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FC(F)(F)c1ccc(-c2noc(C3CC(Br)=NO3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4862588
Phase Preclinical
Structure Type MOL
InChI Key BIBULGKWWRYBDD-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

362.1
MW (Da)
3.93
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 C12H7BrF3N3O2
MW 362.11
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.57

Activity Summary

IC50 4 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania tropica
CHEMBL612881
 IC50 5.16 5.16 6900.0 1
Leishmania infantum
CHEMBL612848
 IC50 5.06 5.06 8700.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.51 4.49 31000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania tropica IC50 = 6900.0 nM 5.16 Antileishmanial activity against Leishmania tropica (MHOM/SY/2012/ISS3130) proma... 34795860
Leishmania infantum IC50 = 8700.0 nM 5.06 Antileishmanial activity against Leishmania infantum (MHOM/TN/80/IPTI) promastig... 34795860
Plasmodium falciparum IC50 = 31000.0 nM 4.51 Antimalarial activity against chloroquine sensitive Plasmodium falciparum D10 in... 34795860
Plasmodium falciparum IC50 = 34000.0 nM 4.47 Antimalarial activity against chloroquine resistant Plasmodium falciparum W2 inf... 34795860

Literature References

PubMed DOI Target Context # Activities
34795860 10.1021/acsmedchemlett.1c00354 Plasmodium falciparum 2
34795860 10.1021/acsmedchemlett.1c00354 Leishmania infantum 1
34795860 10.1021/acsmedchemlett.1c00354 Leishmania tropica 1

Data from ChEMBL 36 via Core Engine