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

CHEMBL4244828

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
O=C(OCCCCCCCCCCCCCCCCOC(=O)c1ccc(O)cc1O)c1ccc(O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4244828
Phase Preclinical
Structure Type MOL
InChI Key KAYXHABBEBAFFB-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

530.7
MW (Da)
6.98
ALogP
8
HBA
4
HBD
133.5
PSA (Ų)
0.11
QED
2
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H42O8
MW 530.66
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness 0.18

Activity Summary

EC50 5 meas. best 5.03
IC50 1 meas. best 7.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.91 7.91 12.3 1
Trypanosoma brucei brucei
CHEMBL612851
 EC50 5.03 4.8375 9300.0 4
Trypanosoma brucei
CHEMBL612849
 EC50 4.5 4.5 31900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 12.3 nM 7.91 Inhibition of recombinant N-terminal His6 tagged SUMO-fused Trypanosoma brucei b... 29544150
Trypanosoma brucei brucei EC50 = 9300.0 nM 5.03 Anti-parasitic activity against bloodstream trypomastigote stage of Trypanosoma ... 29544150
Trypanosoma brucei brucei EC50 = 12400.0 nM 4.91 Anti-parasitic activity against bloodstream trypomastigote stage of wild-type Tr... 29544150
Trypanosoma brucei brucei EC50 = 14300.0 nM 4.84 Anti-parasitic activity against bloodstream trypomastigote stage of Trypanosoma ... 29544150
Trypanosoma brucei brucei EC50 = 26700.0 nM 4.57 Anti-parasitic activity against bloodstream trypomastigote stage of wild-type Tr... 29544150
Trypanosoma brucei EC50 = 31900.0 nM 4.5 Anti-parasitic activity against bloodstream trypomastigote stage of pentamidine/... 29544150

Literature References

PubMed DOI Target Context # Activities
29544150 10.1016/j.ejmech.2018.02.075 Trypanosoma brucei brucei 7
29544150 10.1016/j.ejmech.2018.02.075 Unchecked 4
29544150 10.1016/j.ejmech.2018.02.075 Trypanosoma congolense 1
29544150 10.1016/j.ejmech.2018.02.075 Trypanosoma brucei 1

Data from ChEMBL 36 via Core Engine