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Compound Detail

CHEMBL4543126

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Cc1n(CC(C)C)c2c([n+]1C1CC1)C(=O)c1ccccc1C2=O.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4543126
Phase Preclinical
Structure Type MOL
InChI Key YBRPNPJPOHCIBD-UHFFFAOYSA-M
Parent Compound CHEMBL4597315
Active Moiety CHEMBL4597315
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

309.4
MW (Da)
2.85
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 C19H21BrN2O2
MW 389.29
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.17

Activity Summary

IC50 5 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.59 7.632 2.5 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 2.55 nM 8.59 Antimalarial activity against asexual stage of Plasmodium falciparum W2 assessed... 31938463
Plasmodium falciparum IC50 = 3.94 nM 8.4 Antimalarial activity against asexual stage of Plasmodium falciparum NF54 assess... 31938463
Plasmodium falciparum IC50 = 5.85 nM 8.23 Antimalarial activity against asexual stage of Plasmodium falciparum K1 assessed... 31938463
Plasmodium falciparum IC50 = 139.0 nM 6.86 Antimalarial activity against Plasmodium falciparum NF54 early gametocytes trans... 31938463
Plasmodium falciparum IC50 = 832.0 nM 6.08 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