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Compound Detail

CHEMBL4455204

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

Basic Information

ChEMBL ID CHEMBL4455204
Phase Preclinical
Structure Type MOL
InChI Key ZUFPVJPFOQWNOM-UHFFFAOYSA-N
Parent Compound CHEMBL4596278
Active Moiety CHEMBL4596278
3
Targets
11
Activities
1
Assay Types
8
PK Parameters
6
Publications
0
Known Names

Molecular Properties

609.8
MW (Da)
9.74
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.06
QED
2
Ro5 Violations
20
Rot. Bonds

Drug Information

Molecule Type Unknown
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 0.28

Activity Summary

EC50 11 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania donovani
CHEMBL367
 EC50 7.16 7.105 70.0 2
Leishmania infantum
CHEMBL612848
 EC50 7.1 6.9275 80.0 8
THP-1
CHEMBL614245
 EC50 5.55 5.55 2810.0 1

Pharmacokinetic Data

Parameter Value Units Species
Cmax 182000.0 nM Mus musculus
T1/2 1.0 hr Mus musculus
T1/2 23.0 hr Mus musculus
T1/2 0.5 hr Mus musculus
T1/2 0.5 hr Mus musculus
T1/2 2.0 hr Homo sapiens
T1/2 2.0 hr Homo sapiens
Tmax 1.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania donovani EC50 = 70.0 nM 7.16 Antileishmanial activity against Leishmania donovani MHOM/ET/67/HU3 promastigote... 31702921
Leishmania infantum EC50 = 80.0 nM 7.1 Antileishmanial activity against Leishmania infantum LEM 3049 isolate promastigo... 31702921
Leishmania donovani EC50 = 90.0 nM 7.05 Antileishmanial activity against Leishmania donovani MHOM/ET/67/HU3 intracellula... 31702921
Leishmania infantum EC50 = 100.0 nM 7.0 Antileishmanial activity against Sb 3 resistant Leishmania infantum LEM 3329 iso... 31702921
Leishmania infantum EC50 = 110.0 nM 6.96 Antileishmanial activity against MIL resistant Leishmania infantum LEM 5159 isol... 31702921
Leishmania infantum EC50 = 120.0 nM 6.92 Antileishmanial activity against MIL/paromomycin resistant Leishmania infantum L... 31702921
Leishmania infantum EC50 = 120.0 nM 6.92 Antileishmanial activity against Leishmania infantum LEM 3049 isolate intracellu... 31702921
Leishmania infantum EC50 = 140.0 nM 6.85 Antileishmanial activity against MIL resistant Leishmania infantum LEM 5159 isol... 31702921
Leishmania infantum EC50 = 140.0 nM 6.85 Antileishmanial activity against MIL/paromomycin resistant Leishmania infantum L... 31702921
Leishmania infantum EC50 = 150.0 nM 6.82 Antileishmanial activity against Sb 3 resistant Leishmania infantum LEM 3329 iso... 31702921
THP-1 EC50 = 2810.0 nM 5.55 Cytotoxicity against human THP1 cells assessed as reduction in cell viability af... 31702921

Literature References

PubMed DOI Target Context # Activities
31702921 10.1021/acs.jmedchem.9b00998 Leishmania infantum 23
31702921 10.1021/acs.jmedchem.9b00998 ADMET 15
31702921 10.1021/acs.jmedchem.9b00998 Leishmania donovani 3
31702921 10.1021/acs.jmedchem.9b00998 No relevant target 2
31702921 10.1021/acs.jmedchem.9b00998 THP-1 1
31702921 10.1021/acs.jmedchem.9b00998 Unchecked 1

Data from ChEMBL 36 via Core Engine