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Compound Detail

CHEMBL4098620

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O=C(OCCCCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(O)cc1O.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4098620
Phase Preclinical
Structure Type MOL
InChI Key MXCIYINFVZEATM-UHFFFAOYSA-N
Parent Compound CHEMBL4116287
Active Moiety CHEMBL4116287
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

611.8
MW (Da)
8.93
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.06
QED
2
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H48BrO4P
MW 691.69
Aromatic Rings 4
Heavy Atoms 44
NP-Likeness 0.20

Activity Summary

EC50 7 meas. best 9.1
IC50 2 meas. best 5.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 EC50 9.1 8.9467 0.8 3
Leishmania donovani
CHEMBL367
 EC50 7.4 7.18 40.0 2
Trypanosoma congolense
CHEMBL4296607
 EC50 7.21 7.21 61.0 1
Unchecked
CHEMBL612545
 IC50 5.84 5.84 1460.0 2
THP-1
CHEMBL614245
 EC50 5.52 5.52 3020.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei EC50 = 0.8 nM 9.1 Trypanocidal activity against bloodstream trypomastigote stage of wild-type Tryp... 28112515
Trypanosoma brucei brucei EC50 = 1.2 nM 8.92 Anti-parasitic activity against diminazene, pentamidine and melaminophenyl arsen... 28112515
Trypanosoma brucei brucei EC50 = 1.5 nM 8.82 Anti-parasitic activity against bloodstream trypomastigote stage of wild-type Tr... 28112515
Leishmania donovani EC50 = 40.0 nM 7.4 Antileishmanial activity against Leishmania donovani MHOM/ET/67/HU3 promastigote... 31702921
Trypanosoma congolense EC50 = 61.0 nM 7.21 Anti-parasitic activity against bloodstream form of Trypanosoma congolense IL300... 28112515
Leishmania donovani EC50 = 110.0 nM 6.96 Antileishmanial activity against Leishmania donovani MHOM/ET/67/HU3 intracellula... 31702921
Unchecked IC50 = 1460.0 nM 5.84 Inhibition of recombinant MTS-deficient N-terminal His6-tagged and SUMO-tagged T... 28112515
Unchecked IC50 = 1460.0 nM 5.84 Inhibition of recombinant N-terminal His6 tagged SUMO-fused Trypanosoma brucei b... 29544150
THP-1 EC50 = 3020.0 nM 5.52 Cytotoxicity against human THP1 cells assessed as reduction in cell viability af... 31702921

Literature References

PubMed DOI Target Context # Activities
28112515 10.1021/acs.jmedchem.6b01740 Trypanosoma brucei brucei 12
28112515 10.1021/acs.jmedchem.6b01740 Unchecked 4
31702921 10.1021/acs.jmedchem.9b00998 Leishmania donovani 2
28112515 10.1021/acs.jmedchem.6b01740 Trypanosoma congolense 1
28112515 10.1021/acs.jmedchem.6b01740 HFF 1
29544150 10.1016/j.ejmech.2018.02.075 Unchecked 1
31702921 10.1021/acs.jmedchem.9b00998 THP-1 1
31702921 10.1021/acs.jmedchem.9b00998 Unchecked 1

Data from ChEMBL 36 via Core Engine