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Compound Detail

CHEMBL4247258

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O=Cc1ccc(OCCCCCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1O.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4247258
Phase Preclinical
Structure Type MOL
InChI Key AACIYNIVLDGAAP-UHFFFAOYSA-N
Parent Compound CHEMBL4301259
Active Moiety CHEMBL4301259
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

595.8
MW (Da)
9.26
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.06
QED
2
Ro5 Violations
20
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H48BrO3P
MW 675.69
Aromatic Rings 4
Heavy Atoms 43
NP-Likeness 0.15

Activity Summary

EC50 6 meas. best 7.38
IC50 1 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 EC50 7.38 7.1775 42.0 4
Trypanosoma brucei
CHEMBL612849
 EC50 6.96 6.96 110.0 1
Unchecked
CHEMBL612545
 IC50 6.66 6.66 220.0 1
Trypanosoma congolense
CHEMBL4296607
 EC50 6.57 6.57 270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei EC50 = 42.0 nM 7.38 Anti-parasitic activity against bloodstream trypomastigote stage of Trypanosoma ... 29544150
Trypanosoma brucei brucei EC50 = 53.0 nM 7.28 Anti-parasitic activity against bloodstream trypomastigote stage of Trypanosoma ... 29544150
Trypanosoma brucei brucei EC50 = 67.0 nM 7.17 Anti-parasitic activity against bloodstream trypomastigote stage of wild-type Tr... 29544150
Trypanosoma brucei EC50 = 110.0 nM 6.96 Anti-parasitic activity against bloodstream trypomastigote stage of pentamidine/... 29544150
Trypanosoma brucei brucei EC50 = 133.0 nM 6.88 Anti-parasitic activity against bloodstream trypomastigote stage of wild-type Tr... 29544150
Unchecked IC50 = 220.0 nM 6.66 Inhibition of recombinant N-terminal His6 tagged SUMO-fused Trypanosoma brucei b... 29544150
Trypanosoma congolense EC50 = 270.0 nM 6.57 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 ADMET 3
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