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Compound Detail

CHEMBL4237349

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Cc1cc(O)ccc1C(=O)OCCCCCCCCCCCCCC[n+]1cccc2ccccc21.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4237349
Phase Preclinical
Structure Type MOL
InChI Key LACPSCQQQSHSEB-UHFFFAOYSA-N
Parent Compound CHEMBL4301669
Active Moiety CHEMBL4301669
4
Targets
8
Activities
3
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

476.7
MW (Da)
7.68
ALogP
3
HBA
1
HBD
50.4
PSA (Ų)
0.13
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 C31H42BrNO3
MW 556.59
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.02

Activity Summary

EC50 6 meas. best 7.07
IC50 1 meas. best 7.52
Ki 1 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.52 7.52 30.0 1
Unchecked
CHEMBL612545
 Ki 7.28 7.28 52.9 1
Trypanosoma brucei brucei
CHEMBL612851
 EC50 7.07 6.8975 86.0 4
Trypanosoma brucei
CHEMBL612849
 EC50 6.52 6.52 300.0 1
Trypanosoma congolense
CHEMBL4296607
 EC50 5.74 5.74 1820.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 30.0 nM 7.52 Inhibition of recombinant N-terminal His6 tagged SUMO-fused Trypanosoma brucei b... 29544150
Unchecked Ki = 52.9 nM 7.28 Competitive inhibition of recombinant N-terminal His6 tagged SUMO-fused Trypanos... 29544150
Trypanosoma brucei brucei EC50 = 86.0 nM 7.07 Anti-parasitic activity against bloodstream trypomastigote stage of Trypanosoma ... 29544150
Trypanosoma brucei brucei EC50 = 100.0 nM 7.0 Anti-parasitic activity against bloodstream trypomastigote stage of Trypanosoma ... 29544150
Trypanosoma brucei brucei EC50 = 145.0 nM 6.84 Anti-parasitic activity against bloodstream trypomastigote stage of wild-type Tr... 29544150
Trypanosoma brucei brucei EC50 = 210.0 nM 6.68 Anti-parasitic activity against bloodstream trypomastigote stage of wild-type Tr... 29544150
Trypanosoma brucei EC50 = 300.0 nM 6.52 Anti-parasitic activity against bloodstream trypomastigote stage of pentamidine/... 29544150
Trypanosoma congolense EC50 = 1820.0 nM 5.74 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 5
29544150 10.1016/j.ejmech.2018.02.075 ADMET 2
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