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Compound Detail

CHEMBL146333

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CCN(CC)CCCCCNc1ccnc2cc(Cl)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL146333
Phase Preclinical
Structure Type MOL
InChI Key KASRWENZOKSTKQ-UHFFFAOYSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

319.9
MW (Da)
4.81
ALogP
3
HBA
1
HBD
28.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H26ClN3
MW 319.88
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.44

Activity Summary

IC50 8 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.22 7.2975 6.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 6.0 nM 8.22 In vitro antiplasmodial activity against chloroquine-sensitive Plasmodium falcip... 9836608
Plasmodium falciparum IC50 = 6.0 nM 8.22 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum Haiti ... 18512900
Plasmodium falciparum IC50 = 29.0 nM 7.54 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum HB3 af... 18512900
Plasmodium falciparum IC50 = 58.0 nM 7.24 In vitro antiplasmodial activity against chloroquine-resistant Plasmodium falcip... 9836608
Plasmodium falciparum IC50 = 58.0 nM 7.24 Antimalarial activity against chloroquine-resistant Plasmodium falciparum Indoch... 18512900
Plasmodium falciparum IC50 = 66.0 nM 7.18 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum GCO3 a... 18512900
Plasmodium falciparum IC50 = 357.0 nM 6.45 Antimalarial activity against chloroquine-resistant Plasmodium falciparum Dd2 af... 18512900
Plasmodium falciparum IC50 = 509.0 nM 6.29 Antimalarial activity against chloroquine-resistant Plasmodium falciparum FCB af... 18512900

Literature References

PubMed DOI Target Context # Activities
18512900 10.1021/jm701478a Plasmodium falciparum 9
9836608 10.1021/jm980146x Plasmodium falciparum 2

Data from ChEMBL 36 via Core Engine