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Compound Detail

CHEMBL86096

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c1ccc(CCCNCCCNCCCCNCCCNCCCc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL86096
Phase Preclinical
Structure Type MOL
InChI Key FJIXCJVDARMBER-UHFFFAOYSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

438.7
MW (Da)
4.17
ALogP
4
HBA
4
HBD
48.1
PSA (Ų)
0.22
QED
0
Ro5 Violations
21
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H46N4
MW 438.70
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.17

Activity Summary

IC50 9 meas. best 6.09
Ki 2 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei
CHEMBL612849
 IC50 6.09 5.915 810.0 8
Glutamate NMDA receptor
CHEMBL1907608
 IC50 5.13 5.13 7400.0 1
Trypanothione reductase
CHEMBL1837
 Ki 4.92 4.92 12000.0 1
Trypanothione reductase
CHEMBL5131
 Ki 4.91 4.91 12300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei IC50 = 810.0 nM 6.09 Tested in vitro for trypanocidal activity against a drug sensitive strain of Try... 11206471
Trypanosoma brucei IC50 = 1000.0 nM 6.0 Trypanocidal activity against Trypanosoma brucei K 243-As-10-3 strain 28886510
Trypanosoma brucei IC50 = 1000.0 nM 6.0 Trypanocidal activity against Trypanosoma brucei K 269 strain 28886510
Trypanosoma brucei IC50 = 1000.0 nM 6.0 Trypanocidal activity against Trypanosoma brucei K 243 strain 28886510
Trypanosoma brucei IC50 = 1000.0 nM 6.0 Trypanocidal activity against Trypanosoma brucei Lab 110 strain 28886510
Trypanosoma brucei IC50 = 1500.0 nM 5.82 Tested in vitro for trypanocidal activity against KETRI 243 an uncloned clinical... 11206471
Trypanosoma brucei IC50 = 1800.0 nM 5.75 Tested in vitro for trypanocidal activity against KETRI 269 an uncloned clinical... 11206471
Trypanosoma brucei IC50 = 2200.0 nM 5.66 Tested in vitro for trypanocidal activity against KETRI 243-As-10-3 a pentamidin... 11206471
Glutamate NMDA receptor IC50 = 7400.0 nM 5.13 Inhibition of [3H]MK-801 binding to rat NMDA receptor 16563762
Trypanothione reductase Ki = 12000.0 nM 4.92 Inhibition of Trypanosoma brucei TryR assessed as inhibition constant 28886510
Trypanothione reductase Ki = 12300.0 nM 4.91 Tested for binding affinity against trypanothione reductase from Trypanosoma cru... 11206471

Literature References

PubMed DOI Target Context # Activities
11206471 10.1016/s0960-894x(00)00643-0 Trypanosoma brucei 4
28886510 10.1016/j.ejmech.2017.08.014 Trypanosoma brucei 4
16563762 10.1016/j.bmcl.2006.03.015 Glutamate NMDA receptor 2
11206471 10.1016/s0960-894x(00)00643-0 Trypanothione reductase 1
28886510 10.1016/j.ejmech.2017.08.014 Trypanothione reductase 1

Data from ChEMBL 36 via Core Engine