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Compound Detail

CHEMBL86281

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c1ccc(CCCNCCCN(CCCCN(CCCNCCCc2ccccc2)CCCc2ccccc2)CCCc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL86281
Phase Preclinical
Structure Type MOL
InChI Key FHTXMIMSGWRIMV-UHFFFAOYSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

675.1
MW (Da)
8.86
ALogP
4
HBA
2
HBD
30.5
PSA (Ų)
0.06
QED
2
Ro5 Violations
29
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C46H66N4
MW 675.06
Aromatic Rings 4
Heavy Atoms 50
NP-Likeness -0.30

Activity Summary

IC50 9 meas. best 7.0
Ki 2 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei
CHEMBL612849
 IC50 7.0 6.9238 100.0 8
Trypanothione reductase
CHEMBL1837
 Ki 6.22 6.22 600.0 1
Trypanothione reductase
CHEMBL5131
 Ki 6.21 6.21 614.0 1
Glutamate NMDA receptor
CHEMBL1907608
 IC50 5.08 5.08 8400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei IC50 = 100.0 nM 7.0 Trypanocidal activity against Trypanosoma brucei K 243-As-10-3 strain 28886510
Trypanosoma brucei IC50 = 100.0 nM 7.0 Trypanocidal activity against Trypanosoma brucei K 269 strain 28886510
Trypanosoma brucei IC50 = 100.0 nM 7.0 Trypanocidal activity against Trypanosoma brucei K 243 strain 28886510
Trypanosoma brucei IC50 = 100.0 nM 7.0 Trypanocidal activity against Trypanosoma brucei Lab 110 strain 28886510
Trypanosoma brucei IC50 = 120.0 nM 6.92 Tested in vitro for trypanocidal activity against a drug sensitive strain of Try... 11206471
Trypanosoma brucei IC50 = 140.0 nM 6.85 Tested in vitro for trypanocidal activity against KETRI 243 an uncloned clinical... 11206471
Trypanosoma brucei IC50 = 150.0 nM 6.82 Tested in vitro for trypanocidal activity against KETRI 243-As-10-3 a pentamidin... 11206471
Trypanosoma brucei IC50 = 160.0 nM 6.8 Tested in vitro for trypanocidal activity against KETRI 269 an uncloned clinical... 11206471
Trypanothione reductase Ki = 600.0 nM 6.22 Inhibition of Trypanosoma brucei TryR assessed as inhibition constant 28886510
Trypanothione reductase Ki = 614.0 nM 6.21 Tested for binding affinity against trypanothione reductase from Trypanosoma cru... 11206471
Glutamate NMDA receptor IC50 = 8400.0 nM 5.08 Inhibition of [3H]MK-801 binding to rat NMDA receptor 16563762

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