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Compound Detail

CHEMBL416078

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CCNCCCNCCCCCCCNCCCNCC1CCCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL416078
Phase Preclinical
Structure Type MOL
InChI Key PKGJERBIBKUPFE-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

382.7
MW (Da)
4.07
ALogP
4
HBA
4
HBD
48.1
PSA (Ų)
0.20
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 C23H50N4
MW 382.68
Aromatic Rings 0
Heavy Atoms 27
NP-Likeness -0.02

Activity Summary

IC50 9 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCH82
CHEMBL614191
 IC50 5.05 5.05 9000.0 1
Trypanosoma brucei
CHEMBL612849
 IC50 4.75 4.6875 18000.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCH82 IC50 = 9000.0 nM 5.05 In vitro activity against H82 small-cell lung tumor line (SCLC) cultures. 11141084
Trypanosoma brucei IC50 = 18000.0 nM 4.75 In vitro growth inhibitory activity against Trypanosoma brucei strain LAB110 11412992
Trypanosoma brucei IC50 = 18000.0 nM 4.75 In vitro growth Inhibitory activity against LAB 110 Strain of Trypanosoma brucei 11141084
Trypanosoma brucei IC50 = 18400.0 nM 4.74 In vitro growth inhibitory activity against Trypanosoma brucei strain K243 11412992
Trypanosoma brucei IC50 = 18400.0 nM 4.74 In vitro growth Inhibitory activity against K243 Strain of Trypanosoma brucei. 11141084
Trypanosoma brucei IC50 = 21000.0 nM 4.68 In vitro growth inhibitory activity against Trypanosoma brucei strain K269 11412992
Trypanosoma brucei IC50 = 21000.0 nM 4.68 In vitro growth Inhibitory activity against K269 Strain of Trypanosoma brucei. 11141084
Trypanosoma brucei IC50 = 26200.0 nM 4.58 In vitro growth inhibitory activity against Trypanosoma brucei strain K243 (As-1... 11412992
Trypanosoma brucei IC50 = 26200.0 nM 4.58 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
11141084 10.1021/jm000084m NCI-H157 4
11141084 10.1021/jm000084m NCH82 2
11141084 10.1021/jm000084m Diamine acetyltransferase 1 1
11141084 10.1021/jm000084m Ornithine decarboxylase 1
11141084 10.1021/jm000084m S-adenosylmethionine decarboxylase proenzyme 1

Data from ChEMBL 36 via Core Engine