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Compound Detail

CHEMBL356292

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CCN(CC)CCCCNc1ccnc2cc(Cl)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL356292
Phase Preclinical
Structure Type MOL
InChI Key LSGISLMKNCXXNS-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

305.9
MW (Da)
4.42
ALogP
3
HBA
1
HBD
28.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H24ClN3
MW 305.85
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.56

Activity Summary

IC50 10 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.3 7.4813 5.0 8
Unchecked
CHEMBL612545
 IC50 4.92 4.77 12000.0 2

Pharmacokinetic Data

Parameter Value Units Species
Ka 1.65 10'5/M -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 5.0 nM 8.3 In vitro antiplasmodial activity against chloroquine-sensitive Plasmodium falcip... 9836608
Plasmodium falciparum IC50 = 5.0 nM 8.3 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum Haiti ... 18512900
Plasmodium falciparum IC50 = 12.0 nM 7.92 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum HB3 af... 18512900
Plasmodium falciparum IC50 = 49.0 nM 7.31 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum GCO3 a... 18512900
Plasmodium falciparum IC50 = 51.0 nM 7.29 In vitro antiplasmodial activity against chloroquine-resistant Plasmodium falcip... 9836608
Plasmodium falciparum IC50 = 51.0 nM 7.29 Antimalarial activity against chloroquine-resistant Plasmodium falciparum Indoch... 18512900
Plasmodium falciparum IC50 = 181.0 nM 6.74 Antimalarial activity against chloroquine-resistant Plasmodium falciparum FCB af... 18512900
Plasmodium falciparum IC50 = 199.0 nM 6.7 Antimalarial activity against chloroquine-resistant Plasmodium falciparum Dd2 af... 18512900
Unchecked IC50 = 12000.0 nM 4.92 Inhibition of haemozoin formation at pH 5.6 after 18 hrs 18512900
Unchecked IC50 = 24000.0 nM 4.62 Inhibition of haemozoin formation at pH 5.2 after 18 hrs 18512900

Literature References

PubMed DOI Target Context # Activities
18512900 10.1021/jm701478a Plasmodium falciparum 11
18512900 10.1021/jm701478a Unchecked 4
9836608 10.1021/jm980146x Plasmodium falciparum 2

Data from ChEMBL 36 via Core Engine