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Compound Detail

CHEMBL4458088

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

Basic Information

ChEMBL ID CHEMBL4458088
Phase Preclinical
Structure Type MOL
InChI Key NLGQMGPTWVBQGX-UHFFFAOYSA-M
Parent Compound CHEMBL2010154
Active Moiety CHEMBL2010154
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

283.4
MW (Da)
2.05
ALogP
3
HBA
0
HBD
43.0
PSA (Ų)
0.68
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 C17H19BrN2O2
MW 363.26
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.05

Activity Summary

IC50 5 meas. best 8.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.73 7.854 1.9 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 1.85 nM 8.73 Antimalarial activity against asexual stage of Plasmodium falciparum W2 assessed... 31938463
Plasmodium falciparum IC50 = 1.92 nM 8.72 Antimalarial activity against asexual stage of Plasmodium falciparum NF54 assess... 31938463
Plasmodium falciparum IC50 = 3.4 nM 8.47 Antimalarial activity against asexual stage of Plasmodium falciparum K1 assessed... 31938463
Plasmodium falciparum IC50 = 41.0 nM 7.39 Antimalarial activity against Plasmodium falciparum NF54 early gametocytes trans... 31938463
Plasmodium falciparum IC50 = 1088.0 nM 5.96 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