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Compound Detail

CHEMBL4068891

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O=COCCCCCCCCCCOC(=O)c1ccc(O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4068891
Phase Preclinical
Structure Type MOL
InChI Key PYVQXDMYORKPKC-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
3.55
ALogP
6
HBA
2
HBD
93.1
PSA (Ų)
0.32
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H26O6
MW 338.40
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 0.53

Activity Summary

EC50 7 meas. best 4.81
IC50 1 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.82 6.82 150.0 1
Trypanosoma brucei brucei
CHEMBL612851
 EC50 4.81 4.6317 15600.0 6
Trypanosoma brucei
CHEMBL612849
 EC50 4.66 4.66 22100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 150.0 nM 6.82 Inhibition of recombinant N-terminal His6 tagged SUMO-fused Trypanosoma brucei b... 29544150
Trypanosoma brucei brucei EC50 = 15600.0 nM 4.81 Anti-parasitic activity against bloodstream trypomastigote stage of Trypanosoma ... 29544150
Trypanosoma brucei brucei EC50 = 17500.0 nM 4.76 Anti-parasitic activity against bloodstream trypomastigote stage of wild-type Tr... 29544150
Trypanosoma brucei brucei EC50 = 22100.0 nM 4.66 Anti-parasitic activity against diminazene, pentamidine and melaminophenyl arsen... 28112515
Trypanosoma brucei EC50 = 22100.0 nM 4.66 Anti-parasitic activity against bloodstream trypomastigote stage of pentamidine/... 29544150
Trypanosoma brucei brucei EC50 = 27400.0 nM 4.56 Anti-parasitic activity against bloodstream trypomastigote stage of Trypanosoma ... 29544150
Trypanosoma brucei brucei EC50 = 31800.0 nM 4.5 Anti-parasitic activity against bloodstream trypomastigote stage of wild-type Tr... 28112515
Trypanosoma brucei brucei EC50 = 31800.0 nM 4.5 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
28112515 10.1021/acs.jmedchem.6b01740 Unchecked 3
28112515 10.1021/acs.jmedchem.6b01740 Trypanosoma brucei brucei 2
28112515 10.1021/acs.jmedchem.6b01740 Trypanosoma congolense 1
28112515 10.1021/acs.jmedchem.6b01740 HEK-293T 1
29544150 10.1016/j.ejmech.2018.02.075 Trypanosoma brucei 1
29544150 10.1016/j.ejmech.2018.02.075 Trypanosoma congolense 1

Data from ChEMBL 36 via Core Engine