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Compound Detail

CHEMBL2316799

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O=C(/C=C/c1ccc(Br)cc1)NCCCCNc1ccnc2cc(Cl)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2316799
Phase Preclinical
Structure Type MOL
InChI Key BWXWLSLJAHJYIT-BJMVGYQFSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

458.8
MW (Da)
5.67
ALogP
3
HBA
2
HBD
54.0
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21BrClN3O
MW 458.79
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.96

Activity Summary

IC50 4 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.96 7.7467 11.0 3
Plasmodium berghei
CHEMBL612653
 IC50 5.64 5.64 2280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 11.0 nM 7.96 Antimalarial activity against synchronous culture of Plasmodium falciparum W2 ri... 28800458
Plasmodium falciparum IC50 = 18.2 nM 7.74 Antiplasmodial activity against CQ-resistant Plasmodium falciparum W2 blood stag... 23273038
Plasmodium falciparum IC50 = 28.75 nM 7.54 Antiplasmodial activity against CQ-resistant Plasmodium falciparum 3D7 blood sta... 23273038
Plasmodium berghei IC50 = 2280.0 nM 5.64 Antiplasmodial activity against Plasmodium berghei liver stage form transfected ... 23273038

Literature References

PubMed DOI Target Context # Activities
23273038 10.1021/jm301654b Plasmodium falciparum 2
23273038 10.1021/jm301654b Plasmodium berghei 1
23273038 10.1021/jm301654b Unchecked 1
28800458 10.1016/j.ejmech.2017.07.061 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine