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Compound Detail

CHEMBL4162120

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CN(C/C=C/C=C/c1ccc(C(F)(F)F)cc1F)Cc1ccc2c(c1)OCO2.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4162120
Phase Preclinical
Structure Type MOL
InChI Key VRUWFFPOIUGEMW-BJMABRHOSA-N
Parent Compound CHEMBL4301101
Active Moiety CHEMBL4301101
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

393.4
MW (Da)
5.27
ALogP
3
HBA
0
HBD
21.7
PSA (Ų)
0.49
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20ClF4NO2
MW 429.84
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.74

Activity Summary

IC50 7 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Staphylococcus aureus
CHEMBL352
 IC50 8.6 8.28 2.5 5
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 7.85 7.85 14.0 1
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming)
CHEMBL3813586
 IC50 6.39 6.39 407.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Staphylococcus aureus IC50 = 2.5 nM 8.6 Inhibition of pigmentation in vancomycin-intermediate methicillin-resistant Stap... 29328999
Staphylococcus aureus IC50 = 4.02 nM 8.4 Inhibition of pigmentation in wild type Staphylococcus aureus Newman after 48 hr... 29328999
Staphylococcus aureus IC50 = 4.1 nM 8.39 Inhibition of pigmentation in methicillin/linezolid-resistant Staphylococcus aur... 29328999
Staphylococcus aureus IC50 = 7.6 nM 8.12 Inhibition of pigmentation in methicillin-resistant Staphylococcus aureus USA400... 29328999
Staphylococcus aureus IC50 = 12.9 nM 7.89 Inhibition of pigmentation in methicillin-resistant Staphylococcus aureus USA300... 29328999
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 14.0 nM 7.85 Inhibition of human ERG expressed in CHO cells at holding potential of -80 mV by... 29328999
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) IC50 = 407.8 nM 6.39 Inhibition of Staphylococcus aureus Newman 6His-tagged CrtN expressed in Escheri... 29328999

Literature References

PubMed DOI Target Context # Activities
29328999 10.1016/j.ejmech.2017.12.090 Staphylococcus aureus 25
29328999 10.1016/j.ejmech.2017.12.090 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) 10
29328999 10.1016/j.ejmech.2017.12.090 No relevant target 1
29328999 10.1016/j.ejmech.2017.12.090 HEK-293T 1
29328999 10.1016/j.ejmech.2017.12.090 HepG2 1
29328999 10.1016/j.ejmech.2017.12.090 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine