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Compound Detail

CHEMBL4848003

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CC(c1ccc(C#N)cc1)n1c(NC2CCN(CCc3ccc(C#N)cc3)CC2)nc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4848003
Phase Preclinical
Structure Type MOL
InChI Key KWGXUOXIIXKLOK-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

474.6
MW (Da)
5.51
ALogP
6
HBA
1
HBD
80.7
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H30N6
MW 474.61
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.29

Activity Summary

IC50 2 meas. best 6.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.81 6.805 156.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 156.0 nM 6.81 Antiplasmodial activity against chloroquine-sensitive synchronized Plasmodium fa... 34413963
Plasmodium falciparum IC50 = 157.0 nM 6.8 Antiplasmodial activity against multi drug resistant synchronized Plasmodium fal... 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
34413963 10.1021/acsmedchemlett.1c00328 Unchecked 1

Data from ChEMBL 36 via Core Engine