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Compound Detail

CHEMBL4857256

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COc1ccc(Cn2c(NC3CCN(CCc4ccc(C#N)cc4)CC3)nc3ccccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4857256
Phase Preclinical
Structure Type MOL
InChI Key JKCBSXCKZREIKN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

465.6
MW (Da)
5.08
ALogP
6
HBA
1
HBD
66.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H31N5O
MW 465.60
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.39

Activity Summary

IC50 1 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.21 6.21 624.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 624.0 nM 6.21 Antiplasmodial activity against chloroquine-sensitive synchronized Plasmodium fa... 34413963

Literature References

PubMed DOI Target Context # Activities
34413963 10.1021/acsmedchemlett.1c00328 Plasmodium falciparum 2
34413963 10.1021/acsmedchemlett.1c00328 No relevant target 1

Data from ChEMBL 36 via Core Engine