Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL41629

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C(CCCNCCCNCC1CCCCCC1)CCCNCCCNCC1CCCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL41629
Phase Preclinical
Structure Type MOL
InChI Key DYJYWJUVOIROCZ-UHFFFAOYSA-N
5
Targets
14
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

464.8
MW (Da)
6.02
ALogP
4
HBA
4
HBD
48.1
PSA (Ų)
0.13
QED
1
Ro5 Violations
20
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H60N4
MW 464.83
Aromatic Rings 0
Heavy Atoms 33
NP-Likeness -0.02

Activity Summary

IC50 14 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.96 6.94 110.0 2
Trypanosoma brucei
CHEMBL612849
 IC50 6.9 6.295 125.0 8
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.8 6.8 160.0 1
NCH82
CHEMBL614191
 IC50 5.82 5.82 1500.0 1
NCI-H157
CHEMBL614783
 IC50 5.68 5.61 2100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 110.0 nM 6.96 Antiplasmodial activity against asexual intraerythrocytic ring stage of chloroqu... 25684422
Plasmodium falciparum IC50 = 120.0 nM 6.92 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 25684422
Trypanosoma brucei IC50 = 125.0 nM 6.9 In vitro growth inhibitory activity against Trypanosoma brucei strain LAB110 11412992
Trypanosoma brucei IC50 = 125.0 nM 6.9 In vitro growth Inhibitory activity against LAB 110 Strain of Trypanosoma brucei 11141084
Trypanosoma brucei rhodesiense IC50 = 160.0 nM 6.8 Antiprotozoal activity against Trypanosoma brucei rhodesiense 28886510
Trypanosoma brucei IC50 = 690.0 nM 6.16 In vitro growth inhibitory activity against Trypanosoma brucei strain K269 11412992
Trypanosoma brucei IC50 = 690.0 nM 6.16 In vitro growth Inhibitory activity against K269 Strain of Trypanosoma brucei. 11141084
Trypanosoma brucei IC50 = 780.0 nM 6.11 In vitro growth inhibitory activity against Trypanosoma brucei strain K243 (As-1... 11412992
Trypanosoma brucei IC50 = 780.0 nM 6.11 In vitro growth Inhibitory activity against K243 As-10-3 Strain of Trypanosoma b... 11141084
Trypanosoma brucei IC50 = 980.0 nM 6.01 In vitro growth inhibitory activity against Trypanosoma brucei strain K243 11412992
Trypanosoma brucei IC50 = 980.0 nM 6.01 In vitro growth Inhibitory activity against K243 Strain of Trypanosoma brucei. 11141084
NCH82 IC50 = 1500.0 nM 5.82 In vitro activity against H82 small-cell lung tumor line (SCLC) cultures. 11141084
NCI-H157 IC50 = 2100.0 nM 5.68 In vitro activity against H157 non-small-cell lung tumor line (non-SCLC) culture... 11141084
NCI-H157 IC50 = 2900.0 nM 5.54 Antitumor activity against human NCI-H157 cells by MTT assay 19534534

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
25684422 10.1016/j.bmc.2015.01.036 Plasmodium falciparum 2
11141084 10.1021/jm000084m Diamine acetyltransferase 1 1
19534534 10.1021/jm900187v NCI-H157 1
28886510 10.1016/j.ejmech.2017.08.014 Trypanosoma brucei rhodesiense 1

Data from ChEMBL 36 via Core Engine