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Compound Detail

CHEMBL4471833

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O=C(N/N=C/c1ccc(Br)cc1)C(=O)Nc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4471833
Phase Preclinical
Structure Type MOL
InChI Key HCRCNHXSOXLXST-CCVNUDIWSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

522.8
MW (Da)
5.48
ALogP
5
HBA
3
HBD
95.5
PSA (Ų)
0.18
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H17BrClN5O2
MW 522.79
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.68

Activity Summary

IC50 2 meas. best 7.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.71 7.495 19.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 19.69 nM 7.71 Antiparasitic activity against Plasmodium falciparum 3D7 31525705
Plasmodium falciparum IC50 = 51.96 nM 7.28 Antiparasitic activity against Plasmodium falciparum K1 31525705

Literature References

PubMed DOI Target Context # Activities
31525705 10.1016/j.ejmech.2019.05.043 Plasmodium falciparum 2

Data from ChEMBL 36 via Core Engine