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Compound Detail

CHEMBL5267185

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Cn1c(NC2CCN(CCc3ccc(C(=O)N4CCNCC4)cc3)CC2)nc2ccccc21

Basic Information

ChEMBL ID CHEMBL5267185
Phase Preclinical
Structure Type MOL
InChI Key MHPIXXFVAVYYMQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

446.6
MW (Da)
2.74
ALogP
6
HBA
2
HBD
65.4
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H34N6O
MW 446.60
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.37

Activity Summary

IC50 1 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
IC50 5.47 5.47 3410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 3410.0 nM 5.47 Antiplasmodial activity against chloroquine sensitive Plasmodium falciparum NF54... 36507890

Literature References

PubMed DOI Target Context # Activities
36507890 10.1021/acs.jmedchem.2c01516 Plasmodium falciparum 1
36507890 10.1021/acs.jmedchem.2c01516 No relevant target 1
36507890 10.1021/acs.jmedchem.2c01516 Voltage-gated inwardly rectifying potassium channel KCNH2 1
36507890 10.1021/acs.jmedchem.2c01516 Unchecked 1

Data from ChEMBL 36 via Core Engine