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Compound Detail

CHEMBL3401424

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Cl.c1ccc(C2CC3(N4CCCC4)CNCC2C(c2ccccc2)C3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3401424
Phase Preclinical
Structure Type MOL
InChI Key FRIFQMDWNMUATD-UHFFFAOYSA-N
Parent Compound CHEMBL3547048
Active Moiety CHEMBL3547048
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

346.5
MW (Da)
4.40
ALogP
2
HBA
1
HBD
15.3
PSA (Ų)
0.89
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 C24H31ClN2
MW 382.98
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.26

Activity Summary

IC50 4 meas. best 7.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.02 7.02 95.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.0 6.0 1000.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.58 5.58 2630.0 1
L6
CHEMBL614793
 IC50 4.14 4.14 72930.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.3 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 95.0 nM 7.02 Antiplasmodial activity against chloroquine and pyrimethamine resistant Plasmodi... 25746816
Trypanosoma brucei rhodesiense IC50 = 1000.0 nM 6.0 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 bloodst... 25746816
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 2630.0 nM 5.58 Inhibition of human ERG expressed in HEK293 cells assessed as reduction in tail ... 25746816
L6 IC50 = 72930.0 nM 4.14 Cytotoxicity against rat L6 cells after 72 hrs by alamar blue assay 25746816

Literature References

PubMed DOI Target Context # Activities
25746816 10.1016/j.bmcl.2015.02.044 Plasmodium berghei 17
25746816 10.1016/j.bmcl.2015.02.044 Voltage-gated inwardly rectifying potassium channel KCNH2 4
25746816 10.1016/j.bmcl.2015.02.044 Unchecked 2
25746816 10.1016/j.bmcl.2015.02.044 Escherichia coli 1
25746816 10.1016/j.bmcl.2015.02.044 Mycolicibacterium smegmatis 1
25746816 10.1016/j.bmcl.2015.02.044 Candida albicans 1
25746816 10.1016/j.bmcl.2015.02.044 Raoultella planticola 1
25746816 10.1016/j.bmcl.2015.02.044 Bacillus subtilis 1
25746816 10.1016/j.bmcl.2015.02.044 Klebsiella oxytoca 1
25746816 10.1016/j.bmcl.2015.02.044 Enterococcus faecium 1
25746816 10.1016/j.bmcl.2015.02.044 Enterococcus faecalis 1
25746816 10.1016/j.bmcl.2015.02.044 Proteus mirabilis 1
25746816 10.1016/j.bmcl.2015.02.044 Staphylococcus epidermidis 1
25746816 10.1016/j.bmcl.2015.02.044 Staphylococcus aureus 1
25746816 10.1016/j.bmcl.2015.02.044 L6 1
25746816 10.1016/j.bmcl.2015.02.044 Mus musculus 1
25746816 10.1016/j.bmcl.2015.02.044 Rattus norvegicus 1
25746816 10.1016/j.bmcl.2015.02.044 Trypanosoma 1
25746816 10.1016/j.bmcl.2015.02.044 Leishmania sp. 1
25746816 10.1016/j.bmcl.2015.02.044 Trypanosoma brucei rhodesiense 1

Data from ChEMBL 36 via Core Engine