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Compound Detail

CHEMBL43390

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C1CCCC(CNCCCNCC2CCCC(CNCCCNCC3CCCCCC3)C2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL43390
Phase Preclinical
Structure Type MOL
InChI Key BCOAAYZOCHUZNK-UHFFFAOYSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

476.8
MW (Da)
5.87
ALogP
4
HBA
4
HBD
48.1
PSA (Ų)
0.17
QED
1
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H60N4
MW 476.84
Aromatic Rings 0
Heavy Atoms 34
NP-Likeness 0.08

Activity Summary

IC50 8 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei
CHEMBL612849
 IC50 5.77 5.445 1710.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei IC50 = 1710.0 nM 5.77 In vitro growth inhibitory activity against Trypanosoma brucei strain K269 11412992
Trypanosoma brucei IC50 = 1710.0 nM 5.77 In vitro growth Inhibitory activity against K269 Strain of Trypanosoma brucei. 11141084
Trypanosoma brucei IC50 = 2150.0 nM 5.67 In vitro growth inhibitory activity against Trypanosoma brucei strain K243 (As-1... 11412992
Trypanosoma brucei IC50 = 2150.0 nM 5.67 In vitro growth Inhibitory activity against K243 As-10-3 Strain of Trypanosoma b... 11141084
Trypanosoma brucei IC50 = 3250.0 nM 5.49 In vitro growth inhibitory activity against Trypanosoma brucei strain LAB110 11412992
Trypanosoma brucei IC50 = 3250.0 nM 5.49 In vitro growth Inhibitory activity against LAB 110 Strain of Trypanosoma brucei 11141084
Trypanosoma brucei IC50 = 14000.0 nM 4.85 In vitro growth inhibitory activity against Trypanosoma brucei strain K243 11412992
Trypanosoma brucei IC50 = 14000.0 nM 4.85 In vitro growth Inhibitory activity against K243 Strain of Trypanosoma brucei. 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