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Compound Detail

CHEMBL4237238

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O=Cc1ccc(OCCCCCCCCCCCCCC[n+]2cccc3ccccc32)cc1O.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4237238
Phase Preclinical
Structure Type MOL
InChI Key NPDWMIVCMGGMKW-UHFFFAOYSA-N
Parent Compound CHEMBL4300841
Active Moiety CHEMBL4300841
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

462.6
MW (Da)
7.41
ALogP
3
HBA
1
HBD
50.4
PSA (Ų)
0.13
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 C30H40BrNO3
MW 542.56
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness 0.07

Activity Summary

EC50 7 meas. best 6.1
IC50 1 meas. best 5.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania donovani
CHEMBL367
 EC50 6.1 6.1 800.0 1
Trypanosoma brucei brucei
CHEMBL612851
 EC50 6.02 5.915 950.0 4
Unchecked
CHEMBL612545
 IC50 5.91 5.91 1230.0 1
Trypanosoma congolense
CHEMBL4296607
 EC50 5.68 5.68 2100.0 1
Trypanosoma brucei
CHEMBL612849
 EC50 5.63 5.63 2350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania donovani EC50 = 800.0 nM 6.1 Antileishmanial activity against Leishmania donovani MHOM/ET/67/HU3 intracellula... 31702921
Trypanosoma brucei brucei EC50 = 950.0 nM 6.02 Anti-parasitic activity against bloodstream trypomastigote stage of Trypanosoma ... 29544150
Trypanosoma brucei brucei EC50 = 1080.0 nM 5.97 Anti-parasitic activity against bloodstream trypomastigote stage of Trypanosoma ... 29544150
Trypanosoma brucei brucei EC50 = 1230.0 nM 5.91 Anti-parasitic activity against bloodstream trypomastigote stage of wild-type Tr... 29544150
Unchecked IC50 = 1230.0 nM 5.91 Inhibition of recombinant N-terminal His6 tagged SUMO-fused Trypanosoma brucei b... 29544150
Trypanosoma brucei brucei EC50 = 1750.0 nM 5.76 Anti-parasitic activity against bloodstream trypomastigote stage of wild-type Tr... 29544150
Trypanosoma congolense EC50 = 2100.0 nM 5.68 Anti-parasitic activity against bloodstream form of Trypanosoma congolense IL300... 29544150
Trypanosoma brucei EC50 = 2350.0 nM 5.63 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
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
31702921 10.1021/acs.jmedchem.9b00998 Leishmania donovani 1
31702921 10.1021/acs.jmedchem.9b00998 Unchecked 1

Data from ChEMBL 36 via Core Engine