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Compound Detail

CHEMBL296119

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c1ccc(CNCCCNCC2CCCC(CNCCCNCc3ccccc3)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL296119
Phase Preclinical
Structure Type MOL
InChI Key DEVRBOSLSZJYLW-UHFFFAOYSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

436.7
MW (Da)
4.33
ALogP
4
HBA
4
HBD
48.1
PSA (Ų)
0.30
QED
0
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H44N4
MW 436.69
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.08

Activity Summary

IC50 8 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei
CHEMBL612849
 IC50 5.39 5.0775 4050.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei IC50 = 4050.0 nM 5.39 In vitro growth inhibitory activity against Trypanosoma brucei strain LAB110 11412992
Trypanosoma brucei IC50 = 4050.0 nM 5.39 In vitro growth Inhibitory activity against LAB 110 Strain of Trypanosoma brucei 11141084
Trypanosoma brucei IC50 = 4150.0 nM 5.38 In vitro growth inhibitory activity against Trypanosoma brucei strain K243 11412992
Trypanosoma brucei IC50 = 4150.0 nM 5.38 In vitro growth Inhibitory activity against K243 Strain of Trypanosoma brucei. 11141084
Trypanosoma brucei IC50 = 5100.0 nM 5.29 In vitro growth inhibitory activity against Trypanosoma brucei strain K269 11412992
Trypanosoma brucei IC50 = 5100.0 nM 5.29 In vitro growth Inhibitory activity against K269 Strain of Trypanosoma brucei. 11141084
Trypanosoma brucei IC50 = 56000.0 nM 4.25 In vitro growth inhibitory activity against Trypanosoma brucei strain K243 (As-1... 11412992
Trypanosoma brucei IC50 = 56000.0 nM 4.25 In vitro growth Inhibitory activity against K243 As-10-3 Strain of Trypanosoma b... 11141084

Literature References

PubMed DOI Target Context # Activities
11412992 10.1016/s0960-894x(01)00315-8 Trypanosoma brucei 4
11141084 10.1021/jm000084m Trypanosoma brucei 4
11412992 10.1016/s0960-894x(01)00315-8 Encephalitozoon cuniculi 1

Data from ChEMBL 36 via Core Engine