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Compound Detail

CHEMBL4533385

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CCCCCCCCCCCC[n+]1c2c(n(CC(C)C)c1C)C(=O)c1ccccc1C2=O.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4533385
Phase Preclinical
Structure Type MOL
InChI Key HUYNUPIGMIBQTK-UHFFFAOYSA-M
Parent Compound CHEMBL4596152
Active Moiety CHEMBL4596152
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

437.6
MW (Da)
6.44
ALogP
3
HBA
0
HBD
43.0
PSA (Ų)
0.23
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H41BrN2O2
MW 517.55
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.01

Activity Summary

IC50 5 meas. best 8.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.37 7.556 4.3 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 4.3 nM 8.37 Antimalarial activity against asexual stage of Plasmodium falciparum NF54 assess... 31938463
Plasmodium falciparum IC50 = 5.5 nM 8.26 Antimalarial activity against asexual stage of Plasmodium falciparum W2 assessed... 31938463
Plasmodium falciparum IC50 = 11.2 nM 7.95 Antimalarial activity against asexual stage of Plasmodium falciparum K1 assessed... 31938463
Plasmodium falciparum IC50 = 174.0 nM 6.76 Antimalarial activity against Plasmodium falciparum NF54 late gametocytes transf... 31938463
Plasmodium falciparum IC50 = 361.0 nM 6.44 Antimalarial activity against Plasmodium falciparum NF54 early gametocytes trans... 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