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Compound Detail

CHEMBL289450

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c1ccc(-c2ccccc2CNCCCNCCCCCCCNCCCNCc2ccccc2-c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL289450
Phase Preclinical
Structure Type MOL
InChI Key SMXBYDUXBBEQDB-UHFFFAOYSA-N
3
Targets
11
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

576.9
MW (Da)
7.81
ALogP
4
HBA
4
HBD
48.1
PSA (Ų)
0.07
QED
2
Ro5 Violations
22
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C39H52N4
MW 576.87
Aromatic Rings 4
Heavy Atoms 43
NP-Likeness -0.18

Activity Summary

IC50 10 meas. best 6.72
Ki 1 meas. best 4.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei
CHEMBL612849
 IC50 6.72 6.54 190.0 8
Encephalitozoon cuniculi
CHEMBL612859
 IC50 6.33 6.33 470.0 2
Unchecked
CHEMBL612545
 Ki 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei IC50 = 190.0 nM 6.72 In vitro growth inhibitory activity against Trypanosoma brucei strain K243 11412992
Trypanosoma brucei IC50 = 190.0 nM 6.72 In vitro growth Inhibitory activity against K243 Strain of Trypanosoma brucei. 11141084
Trypanosoma brucei IC50 = 200.0 nM 6.7 In vitro growth inhibitory activity against Trypanosoma brucei strain K243 (As-1... 11412992
Trypanosoma brucei IC50 = 200.0 nM 6.7 In vitro growth Inhibitory activity against K243 As-10-3 Strain of Trypanosoma b... 11141084
Trypanosoma brucei IC50 = 240.0 nM 6.62 In vitro growth inhibitory activity against Trypanosoma brucei strain LAB110 11412992
Trypanosoma brucei IC50 = 240.0 nM 6.62 In vitro growth Inhibitory activity against LAB 110 Strain of Trypanosoma brucei 11141084
Encephalitozoon cuniculi IC50 = 470.0 nM 6.33 In vitro growth inhibitory activity against Encephalitozoon cuniculi grown on RK... 11412992
Encephalitozoon cuniculi IC50 = 470.0 nM 6.33 In vitro growth Inhibitory activity against Encephalitozoon cuniculi grown on RK... 11141084
Trypanosoma brucei IC50 = 750.0 nM 6.12 In vitro growth inhibitory activity against Trypanosoma brucei strain K269 11412992
Trypanosoma brucei IC50 = 750.0 nM 6.12 In vitro growth Inhibitory activity against K269 Strain of Trypanosoma brucei. 11141084
Unchecked Ki = 40000.0 nM 4.4 Inhibition of Encephalitozoon cuniculi polyamine oxidase assessed as hydrogen pe... 19223636

Literature References

PubMed DOI Target Context # Activities
19223636 10.1128/aac.00267-08 Unchecked 10
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
11141084 10.1021/jm000084m Encephalitozoon cuniculi 1

Data from ChEMBL 36 via Core Engine