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Compound Detail

CHEMBL4251018

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

Basic Information

ChEMBL ID CHEMBL4251018
Phase Preclinical
Structure Type MOL
InChI Key QBBRRMCLODFHNV-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

317.2
MW (Da)
3.21
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H17BrO4
MW 317.18
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.39

Activity Summary

EC50 6 meas. best 4.94
IC50 1 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.62 6.62 240.0 1
Trypanosoma brucei brucei
CHEMBL612851
 EC50 4.94 4.8825 11600.0 4
Trypanosoma brucei
CHEMBL612849
 EC50 4.69 4.69 20500.0 1
Trypanosoma congolense
CHEMBL4296607
 EC50 4.14 4.14 72900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 240.0 nM 6.62 Inhibition of recombinant N-terminal His6 tagged SUMO-fused Trypanosoma brucei b... 29544150
Trypanosoma brucei brucei EC50 = 11600.0 nM 4.94 Anti-parasitic activity against bloodstream trypomastigote stage of Trypanosoma ... 29544150
Trypanosoma brucei brucei EC50 = 12100.0 nM 4.92 Anti-parasitic activity against bloodstream trypomastigote stage of Trypanosoma ... 29544150
Trypanosoma brucei brucei EC50 = 12100.0 nM 4.92 Anti-parasitic activity against bloodstream trypomastigote stage of wild-type Tr... 29544150
Trypanosoma brucei brucei EC50 = 17700.0 nM 4.75 Anti-parasitic activity against bloodstream trypomastigote stage of wild-type Tr... 29544150
Trypanosoma brucei EC50 = 20500.0 nM 4.69 Anti-parasitic activity against bloodstream trypomastigote stage of pentamidine/... 29544150
Trypanosoma congolense EC50 = 72900.0 nM 4.14 Anti-parasitic activity against bloodstream form of Trypanosoma congolense IL300... 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 brucei 1
29544150 10.1016/j.ejmech.2018.02.075 HFF 1
29544150 10.1016/j.ejmech.2018.02.075 Trypanosoma congolense 1

Data from ChEMBL 36 via Core Engine