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Compound Detail

CHEMBL310207

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c1ccc(CCCN(CCCCN(CCCc2ccccc2)CCCN(CCCc2ccccc2)CCCc2ccccc2)CCCN(CCCc2ccccc2)CCCc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL310207
Phase Preclinical
Structure Type MOL
InChI Key SHOQNRYYKZWUFM-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

911.4
MW (Da)
13.55
ALogP
4
HBA
0
HBD
13.0
PSA (Ų)
0.04
QED
2
Ro5 Violations
37
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C64H86N4
MW 911.42
Aromatic Rings 6
Heavy Atoms 68
NP-Likeness -0.19

Activity Summary

IC50 8 meas. best 4.7
Ki 1 meas. best 4.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanothione reductase
CHEMBL5131
 Ki 4.99 4.99 10300.0 1
Trypanosoma brucei
CHEMBL612849
 IC50 4.7 4.6325 20000.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanothione reductase Ki = 10300.0 nM 4.99 Tested for binding affinity against trypanothione reductase from Trypanosoma cru... 11206471
Trypanosoma brucei IC50 = 20000.0 nM 4.7 Trypanocidal activity against Trypanosoma brucei K 243-As-10-3 strain 28886510
Trypanosoma brucei IC50 = 20000.0 nM 4.7 Trypanocidal activity against Trypanosoma brucei K 269 strain 28886510
Trypanosoma brucei IC50 = 20000.0 nM 4.7 Trypanocidal activity against Trypanosoma brucei K 243 strain 28886510
Trypanosoma brucei IC50 = 20000.0 nM 4.7 Trypanocidal activity against Trypanosoma brucei Lab 110 strain 28886510
Trypanosoma brucei IC50 = 22000.0 nM 4.66 Tested in vitro for trypanocidal activity against a drug sensitive strain of Try... 11206471
Trypanosoma brucei IC50 = 24000.0 nM 4.62 Tested in vitro for trypanocidal activity against KETRI 243-As-10-3 a pentamidin... 11206471
Trypanosoma brucei IC50 = 30500.0 nM 4.52 Tested in vitro for trypanocidal activity against KETRI 269 an uncloned clinical... 11206471
Trypanosoma brucei IC50 = 35000.0 nM 4.46 Tested in vitro for trypanocidal activity against KETRI 243 an uncloned clinical... 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
11206471 10.1016/s0960-894x(00)00643-0 Trypanothione reductase 1

Data from ChEMBL 36 via Core Engine