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Compound Detail

CHEMBL4852576

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COC(=O)c1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(C#N)cc3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4852576
Phase Preclinical
Structure Type MOL
InChI Key XKBBWTGMGTUBGJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

493.6
MW (Da)
4.86
ALogP
7
HBA
1
HBD
83.2
PSA (Ų)
0.35
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 C30H31N5O2
MW 493.61
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.33

Activity Summary

IC50 1 meas. best 6.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.69 6.69 204.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 204.0 nM 6.69 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