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Compound Detail

CHEMBL3321978

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Cc1nc(Nc2nc3cnc(N4CCN(C)CC4)cc3[nH]2)ccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3321978
Phase Preclinical
Structure Type MOL
InChI Key XQECFNPDJAMXBW-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

357.9
MW (Da)
2.81
ALogP
6
HBA
2
HBD
73.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20ClN7
MW 357.85
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.72

Activity Summary

IC50 2 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.36 7.16 44.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 44.0 nM 7.36 Antiplasmodial activity against Plasmodium falciparum NF54 by SYBR-green based a... 25007124
Plasmodium falciparum IC50 = 110.0 nM 6.96 Antiplasmodial activity against Plasmodium falciparum K1 by SYBR-green based ass... 25007124

Literature References

PubMed DOI Target Context # Activities
25007124 10.1021/jm500715u Plasmodium falciparum 2
25007124 10.1021/jm500715u Unchecked 1

Data from ChEMBL 36 via Core Engine