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Compound Detail

CHEMBL4245303

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

Basic Information

ChEMBL ID CHEMBL4245303
Phase Preclinical
Structure Type MOL
InChI Key GVRKUUSLIHFIBL-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

502.6
MW (Da)
6.20
ALogP
8
HBA
4
HBD
133.5
PSA (Ų)
0.15
QED
2
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H38O8
MW 502.60
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness 0.19

Activity Summary

EC50 5 meas. best 4.83
IC50 1 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.8 7.8 15.7 1
Trypanosoma brucei brucei
CHEMBL612851
 EC50 4.83 4.64 14800.0 4
Trypanosoma brucei
CHEMBL612849
 EC50 4.44 4.44 36600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 15.7 nM 7.8 Inhibition of recombinant N-terminal His6 tagged SUMO-fused Trypanosoma brucei b... 29544150
Trypanosoma brucei brucei EC50 = 14800.0 nM 4.83 Anti-parasitic activity against bloodstream trypomastigote stage of Trypanosoma ... 29544150
Trypanosoma brucei brucei EC50 = 15900.0 nM 4.8 Anti-parasitic activity against bloodstream trypomastigote stage of wild-type Tr... 29544150
Trypanosoma brucei brucei EC50 = 28200.0 nM 4.55 Anti-parasitic activity against bloodstream trypomastigote stage of Trypanosoma ... 29544150
Trypanosoma brucei EC50 = 36600.0 nM 4.44 Anti-parasitic activity against bloodstream trypomastigote stage of pentamidine/... 29544150
Trypanosoma brucei brucei EC50 = 42100.0 nM 4.38 Anti-parasitic activity against bloodstream trypomastigote stage of wild-type Tr... 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