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Compound Detail

CHEMBL574091

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COc1ccc2[nH]cc(C(c3cc(F)cc(F)c3)c3c[nH]c4ccc(OC)cc34)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL574091
Phase Preclinical
Structure Type MOL
InChI Key FQNRVAMTKQSNQG-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

418.4
MW (Da)
6.12
ALogP
2
HBA
2
HBD
50.0
PSA (Ų)
0.36
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20F2N2O2
MW 418.44
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -0.45

Activity Summary

IC50 8 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Staphylococcus aureus
CHEMBL352
 IC50 5.39 5.275 4050.0 2
Cryptococcus neoformans
CHEMBL365
 IC50 4.74 4.74 18350.0 1
Leishmania donovani
CHEMBL367
 IC50 4.57 4.435 26790.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Staphylococcus aureus IC50 = 4050.0 nM 5.39 Antibacterial activity against Staphylococcus aureus ATCC 29213 by CLSI method 23517732
Staphylococcus aureus IC50 = 6890.0 nM 5.16 Antibacterial activity against methicillin-resistant Staphylococcus aureus ATCC ... 23517732
Cryptococcus neoformans IC50 = 18350.0 nM 4.74 Antifungal activity against Cryptococcus neoformans ATCC 90113 by CLSI method 23517732
Leishmania donovani IC50 = 26790.0 nM 4.57 Antileishmanial activity against promastigote of Leishmania donovani after 72 hr... 23517732
Leishmania donovani IC50 = 49640.0 nM 4.3 Antileishmanial activity against axenic amastigote of Leishmania donovani after ... 23517732

Literature References

PubMed DOI Target Context # Activities
23517732 10.1016/j.ejmech.2013.02.024 Staphylococcus aureus 6
23517732 10.1016/j.ejmech.2013.02.024 Leishmania donovani 4
23517732 10.1016/j.ejmech.2013.02.024 Mycobacterium intracellulare 3
23517732 10.1016/j.ejmech.2013.02.024 Cryptococcus neoformans 3
19540023 10.1016/j.ejmech.2009.05.011 NON-PROTEIN TARGET 2
19540023 10.1016/j.ejmech.2009.05.011 IGROV-1 1
19540023 10.1016/j.ejmech.2009.05.011 UO-31 1
19540023 10.1016/j.ejmech.2009.05.011 SK-MEL-2 1
19540023 10.1016/j.ejmech.2009.05.011 PC-3 1
19540023 10.1016/j.ejmech.2009.05.011 Malme-3M 1
19540023 10.1016/j.ejmech.2009.05.011 ADMET 1
23517732 10.1016/j.ejmech.2013.02.024 Vero 1
23517732 10.1016/j.ejmech.2013.02.024 Aspergillus fumigatus 1
23517732 10.1016/j.ejmech.2013.02.024 Candida albicans 1

Data from ChEMBL 36 via Core Engine