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Compound Detail

CHEMBL4848964

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COc1ccc(C(=O)CN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4848964
Phase Preclinical
Structure Type MOL
InChI Key XROROSCSQXRCAZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

472.6
MW (Da)
4.99
ALogP
6
HBA
1
HBD
59.4
PSA (Ų)
0.37
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29FN4O2
MW 472.56
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.52

Activity Summary

IC50 1 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.5 5.5 3180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 3180.0 nM 5.5 Antiplasmodial activity against chloroquine-sensitive synchronized Plasmodium fa... 34413963

Literature References

PubMed DOI Target Context # Activities
34413963 10.1021/acsmedchemlett.1c00328 Plasmodium falciparum 4
34413963 10.1021/acsmedchemlett.1c00328 No relevant target 1

Data from ChEMBL 36 via Core Engine