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Compound Detail

CHEMBL139984

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CCN(CC)CC(C)Nc1ccnc2cc(Cl)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL139984
Phase Preclinical
Structure Type MOL
InChI Key AYIMLGUKGKQMDT-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

291.8
MW (Da)
4.03
ALogP
3
HBA
1
HBD
28.2
PSA (Ų)
0.87
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H22ClN3
MW 291.83
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.33

Activity Summary

IC50 5 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.1 7.63 8.0 4
Histidine-rich protein PFHRP-II
CHEMBL1923
 IC50 4.75 4.75 18000.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 270000.0 M-1 -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 8.0 nM 8.1 In vitro antiplasmodial activity against chloroquine-sensitive Plasmodium falcip... 9836608
Plasmodium falciparum IC50 = 10.0 nM 8.0 In vitro antiplasmodial activity against chloroquine-resistant Plasmodium falcip... 9836608
Plasmodium falciparum IC50 = 41.0 nM 7.39 Parasite growth in chloroquine-sensitive Plasmodium falciparum NF54 10579825
Plasmodium falciparum IC50 = 93.0 nM 7.03 Parasite growth in chloroquine-sensitive Plasmodium falciparum K1 10579825
Histidine-rich protein PFHRP-II IC50 = 18000.0 nM 4.75 Inhibition of hematin polymerization 10579825

Literature References

PubMed DOI Target Context # Activities
9836608 10.1021/jm980146x Plasmodium falciparum 2
10579825 10.1021/jm9902180 Plasmodium falciparum 2
10579825 10.1021/jm9902180 ADMET 1
10579825 10.1021/jm9902180 Histidine-rich protein PFHRP-II 1

Data from ChEMBL 36 via Core Engine