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Compound Detail

CHEMBL5611999

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CC(C)(C)n1nc(Br)c2c(C(=O)N3CCOc4ccccc43)cc(C3CC3)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5611999
Phase Preclinical
Structure Type MOL
InChI Key RMCDMKZILZBUAP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

455.4
MW (Da)
4.87
ALogP
5
HBA
0
HBD
60.2
PSA (Ų)
0.55
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23BrN4O2
MW 455.36
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.63

Activity Summary

EC50 1 meas. best 6.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 6.81 6.81 155.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 155.0 nM 6.81 Antiplasmodial activity against asexual blood stage of Plasmodium falciparum 3D7... 39024967

Literature References

PubMed DOI Target Context # Activities
39024967 10.1016/j.ejmech.2024.116677 Plasmodium falciparum 1
39024967 10.1016/j.ejmech.2024.116677 HepG2 1

Data from ChEMBL 36 via Core Engine