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Compound Detail

CHEMBL4250711

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Cc1cc(O)ccc1C(=O)OCCCCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4250711
Phase Preclinical
Structure Type MOL
InChI Key XVGYPALDQCLMML-UHFFFAOYSA-N
Parent Compound CHEMBL4299840
Active Moiety CHEMBL4299840
6
Targets
10
Activities
2
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

609.8
MW (Da)
9.53
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.07
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 C40H50BrO3P
MW 689.72
Aromatic Rings 4
Heavy Atoms 44
NP-Likeness 0.07

Activity Summary

EC50 9 meas. best 8.66
IC50 1 meas. best 7.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei
CHEMBL612849
 EC50 8.66 8.66 2.2 1
Trypanosoma brucei brucei
CHEMBL612851
 EC50 8.66 8.5175 2.2 4
Trypanosoma congolense
CHEMBL4296607
 EC50 7.41 7.41 39.0 1
Unchecked
CHEMBL612545
 IC50 7.09 7.09 81.0 1
Leishmania donovani
CHEMBL367
 EC50 7.05 6.935 90.0 2
THP-1
CHEMBL614245
 EC50 5.74 5.74 1840.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei EC50 = 2.2 nM 8.66 Anti-parasitic activity against bloodstream trypomastigote stage of Trypanosoma ... 29544150
Trypanosoma brucei EC50 = 2.2 nM 8.66 Anti-parasitic activity against bloodstream trypomastigote stage of pentamidine/... 29544150
Trypanosoma brucei brucei EC50 = 2.4 nM 8.62 Anti-parasitic activity against bloodstream trypomastigote stage of wild-type Tr... 29544150
Trypanosoma brucei brucei EC50 = 3.2 nM 8.49 Anti-parasitic activity against bloodstream trypomastigote stage of wild-type Tr... 29544150
Trypanosoma brucei brucei EC50 = 5.0 nM 8.3 Anti-parasitic activity against bloodstream trypomastigote stage of Trypanosoma ... 29544150
Trypanosoma congolense EC50 = 39.0 nM 7.41 Anti-parasitic activity against bloodstream form of Trypanosoma congolense IL300... 29544150
Unchecked IC50 = 81.0 nM 7.09 Inhibition of recombinant N-terminal His6 tagged SUMO-fused Trypanosoma brucei b... 29544150
Leishmania donovani EC50 = 90.0 nM 7.05 Antileishmanial activity against Leishmania donovani MHOM/ET/67/HU3 promastigote... 31702921
Leishmania donovani EC50 = 150.0 nM 6.82 Antileishmanial activity against Leishmania donovani MHOM/ET/67/HU3 intracellula... 31702921
THP-1 EC50 = 1840.0 nM 5.74 Cytotoxicity against human THP1 cells assessed as reduction in cell viability af... 31702921

Literature References

PubMed DOI Target Context # Activities
29544150 10.1016/j.ejmech.2018.02.075 Trypanosoma brucei brucei 8
29544150 10.1016/j.ejmech.2018.02.075 Unchecked 4
29544150 10.1016/j.ejmech.2018.02.075 ADMET 4
29544150 10.1016/j.ejmech.2018.02.075 Trypanosoma congolense 2
31702921 10.1021/acs.jmedchem.9b00998 Leishmania donovani 2
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 THP-1 1
31702921 10.1021/acs.jmedchem.9b00998 Unchecked 1

Data from ChEMBL 36 via Core Engine