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Compound Detail

CHEMBL4072631

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

Basic Information

ChEMBL ID CHEMBL4072631
Phase Preclinical
Structure Type MOL
InChI Key ZJRRYPRAFKLIHG-UHFFFAOYSA-N
Parent Compound CHEMBL4116487
Active Moiety CHEMBL4116487
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

555.7
MW (Da)
7.37
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.09
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H40BrO4P
MW 635.58
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness 0.22

Activity Summary

EC50 4 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 EC50 8.96 8.85 1.1 3
Trypanosoma congolense
CHEMBL4296607
 EC50 6.75 6.75 180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei EC50 = 1.1 nM 8.96 Anti-parasitic activity against diminazene, pentamidine and melaminophenyl arsen... 28112515
Trypanosoma brucei brucei EC50 = 1.3 nM 8.89 Anti-parasitic activity against bloodstream trypomastigote stage of wild-type Tr... 28112515
Trypanosoma brucei brucei EC50 = 2.0 nM 8.7 Trypanocidal activity against bloodstream trypomastigote stage of wild-type Tryp... 28112515
Trypanosoma congolense EC50 = 180.0 nM 6.75 Anti-parasitic activity against bloodstream form of Trypanosoma congolense IL300... 28112515

Literature References

PubMed DOI Target Context # Activities
28112515 10.1021/acs.jmedchem.6b01740 Trypanosoma brucei brucei 4
28112515 10.1021/acs.jmedchem.6b01740 Unchecked 4
28112515 10.1021/acs.jmedchem.6b01740 Trypanosoma congolense 1
28112515 10.1021/acs.jmedchem.6b01740 HEK-293T 1

Data from ChEMBL 36 via Core Engine