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Compound Detail

CHEMBL4069905

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

Basic Information

ChEMBL ID CHEMBL4069905
Phase Preclinical
Structure Type MOL
InChI Key NHGZYXCVMDCWHM-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

457.4
MW (Da)
7.11
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.15
QED
1
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H37BrO4
MW 457.45
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 0.25

Activity Summary

EC50 7 meas. best 5.29
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 12.4 1
Trypanosoma brucei brucei
CHEMBL612851
 EC50 5.29 4.68 5100.0 6
Trypanosoma brucei
CHEMBL612849
 EC50 4.31 4.31 49000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 12.4 nM 7.91 Inhibition of recombinant N-terminal His6 tagged SUMO-fused Trypanosoma brucei b... 29544150
Trypanosoma brucei brucei EC50 = 5100.0 nM 5.29 Anti-parasitic activity against bloodstream trypomastigote stage of Trypanosoma ... 29544150
Trypanosoma brucei brucei EC50 = 11100.0 nM 4.96 Anti-parasitic activity against bloodstream trypomastigote stage of wild-type Tr... 29544150
Trypanosoma brucei brucei EC50 = 14500.0 nM 4.84 Anti-parasitic activity against bloodstream trypomastigote stage of Trypanosoma ... 29544150
Trypanosoma brucei brucei EC50 = 45700.0 nM 4.34 Anti-parasitic activity against bloodstream trypomastigote stage of wild-type Tr... 28112515
Trypanosoma brucei brucei EC50 = 45700.0 nM 4.34 Anti-parasitic activity against bloodstream trypomastigote stage of wild-type Tr... 29544150
Trypanosoma brucei brucei EC50 = 49000.0 nM 4.31 Anti-parasitic activity against diminazene, pentamidine and melaminophenyl arsen... 28112515
Trypanosoma brucei EC50 = 49000.0 nM 4.31 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
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