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Compound Detail

CHEMBL4237726

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O=Cc1ccc(OCCCCCCCCCCCCCCBr)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4237726
Phase Preclinical
Structure Type MOL
InChI Key PIGAKWKZHHLFDS-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

413.4
MW (Da)
6.66
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.19
QED
1
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H33BrO3
MW 413.40
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 0.18

Activity Summary

EC50 6 meas. best 5.1
IC50 1 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.14 7.14 73.0 1
Trypanosoma brucei brucei
CHEMBL612851
 EC50 5.1 4.975 7900.0 4
Trypanosoma brucei
CHEMBL612849
 EC50 4.81 4.81 15500.0 1
Trypanosoma congolense
CHEMBL4296607
 EC50 4.37 4.37 42600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 73.0 nM 7.14 Inhibition of recombinant N-terminal His6 tagged SUMO-fused Trypanosoma brucei b... 29544150
Trypanosoma brucei brucei EC50 = 7900.0 nM 5.1 Anti-parasitic activity against bloodstream trypomastigote stage of Trypanosoma ... 29544150
Trypanosoma brucei brucei EC50 = 8400.0 nM 5.08 Anti-parasitic activity against bloodstream trypomastigote stage of Trypanosoma ... 29544150
Trypanosoma brucei brucei EC50 = 10700.0 nM 4.97 Anti-parasitic activity against bloodstream trypomastigote stage of wild-type Tr... 29544150
Trypanosoma brucei EC50 = 15500.0 nM 4.81 Anti-parasitic activity against bloodstream trypomastigote stage of pentamidine/... 29544150
Trypanosoma brucei brucei EC50 = 17600.0 nM 4.75 Anti-parasitic activity against bloodstream trypomastigote stage of wild-type Tr... 29544150
Trypanosoma congolense EC50 = 42600.0 nM 4.37 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 congolense 1
29544150 10.1016/j.ejmech.2018.02.075 HFF 1
29544150 10.1016/j.ejmech.2018.02.075 Trypanosoma brucei 1

Data from ChEMBL 36 via Core Engine