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Compound Detail

CHEMBL2041097

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Cc1ccc2c(n1)C(=O)C(Br)=C(N1CCN(c3ccccc3)CC1)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2041097
Phase Preclinical
Structure Type MOL
InChI Key ZTINZQRWULBCOX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

412.3
MW (Da)
3.20
ALogP
5
HBA
0
HBD
53.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18BrN3O2
MW 412.29
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.61

Activity Summary

IC50 1 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.66 5.66 2210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 2210.0 nM 5.66 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