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Compound Detail

CHEMBL2041098

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CCCc1ccc(-c2ccc(NC3=C(Br)C(=O)c4nc(C)ccc4C3=O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2041098
Phase Preclinical
Structure Type MOL
InChI Key PSRUUGVJMSGODM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

461.4
MW (Da)
6.11
ALogP
4
HBA
1
HBD
59.1
PSA (Ų)
0.50
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21BrN2O2
MW 461.36
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.30

Activity Summary

IC50 1 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.36 5.36 4370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 4370.0 nM 5.36 Antiplasmodial activity against Plasmodium falciparum NF54 infected in human ery... 22781704

Literature References

PubMed DOI Target Context # Activities
22781704 10.1016/j.ejmech.2012.06.046 Plasmodium falciparum 5

Data from ChEMBL 36 via Core Engine