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Compound Detail

CHEMBL62048

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NCCCN(CCCCN(CCCN)CCCc1ccccc1)CCCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL62048
Phase Preclinical
Structure Type MOL
InChI Key YUQMYWBOSYVNIO-UHFFFAOYSA-N
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

438.7
MW (Da)
4.33
ALogP
4
HBA
2
HBD
58.5
PSA (Ų)
0.32
QED
0
Ro5 Violations
19
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 -0.26

Activity Summary

IC50 9 meas. best 6.3
Ki 3 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei
CHEMBL612849
 IC50 6.3 6.2375 500.0 8
Trypanothione reductase
CHEMBL1837
 Ki 5.52 5.52 3000.0 1
Trypanothione reductase
CHEMBL5131
 Ki 5.46 5.46 3480.0 2
Glutamate NMDA receptor
CHEMBL1907608
 IC50 4.57 4.57 26700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei IC50 = 500.0 nM 6.3 Trypanocidal activity against Trypanosoma brucei K 243-As-10-3 strain 28886510
Trypanosoma brucei IC50 = 500.0 nM 6.3 Trypanocidal activity against Trypanosoma brucei K 269 strain 28886510
Trypanosoma brucei IC50 = 500.0 nM 6.3 Trypanocidal activity against Trypanosoma brucei K 243 strain 28886510
Trypanosoma brucei IC50 = 500.0 nM 6.3 Trypanocidal activity against Trypanosoma brucei Lab 110 strain 28886510
Trypanosoma brucei IC50 = 580.0 nM 6.24 Tested in vitro for trypanocidal activity against KETRI 269 an uncloned clinical... 11206471
Trypanosoma brucei IC50 = 660.0 nM 6.18 Tested in vitro for trypanocidal activity against a drug sensitive strain of Try... 11206471
Trypanosoma brucei IC50 = 660.0 nM 6.18 Tested in vitro for trypanocidal activity against KETRI 243-As-10-3 a pentamidin... 11206471
Trypanosoma brucei IC50 = 790.0 nM 6.1 Tested in vitro for trypanocidal activity against KETRI 243 an uncloned clinical... 11206471
Trypanothione reductase Ki = 3000.0 nM 5.52 Inhibition of Trypanosoma brucei TryR assessed as inhibition constant 28886510
Trypanothione reductase Ki = 3500.0 nM 5.46 Compound was evaluated for the competitive inhibition of trypanothione reduction... -
Trypanothione reductase Ki = 3480.0 nM 5.46 Tested for binding affinity against trypanothione reductase from Trypanosoma cru... 11206471
Glutamate NMDA receptor IC50 = 26700.0 nM 4.57 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
- 10.1016/0960-894X(95)00331-M Trypanothione reductase 1
- 10.1016/0960-894X(95)00331-M Glutathione reductase, mitochondrial 1
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