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Compound Detail

CHEMBL4458561

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Cc1n(CC(C)C)c2c([n+]1C(C)C)C(=O)c1ccccc1C2=O.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4458561
Phase Preclinical
Structure Type MOL
InChI Key ZLQBWWIRFIXINC-UHFFFAOYSA-M
Parent Compound CHEMBL4597589
Active Moiety CHEMBL4597589
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

311.4
MW (Da)
3.10
ALogP
3
HBA
0
HBD
43.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23BrN2O2
MW 391.31
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.15

Activity Summary

IC50 5 meas. best 8.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.71 7.704 2.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 1.96 nM 8.71 Antimalarial activity against asexual stage of Plasmodium falciparum W2 assessed... 31938463
Plasmodium falciparum IC50 = 2.36 nM 8.63 Antimalarial activity against asexual stage of Plasmodium falciparum NF54 assess... 31938463
Plasmodium falciparum IC50 = 4.22 nM 8.38 Antimalarial activity against asexual stage of Plasmodium falciparum K1 assessed... 31938463
Plasmodium falciparum IC50 = 229.0 nM 6.64 Antimalarial activity against Plasmodium falciparum NF54 early gametocytes trans... 31938463
Plasmodium falciparum IC50 = 689.0 nM 6.16 Antimalarial activity against Plasmodium falciparum NF54 late gametocytes transf... 31938463

Literature References

PubMed DOI Target Context # Activities
31938463 10.1021/acsmedchemlett.9b00457 Plasmodium falciparum 5
34706190 10.1021/acs.jmedchem.1c01383 Mycobacterium tuberculosis variant bovis BCG 1

Data from ChEMBL 36 via Core Engine