Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4161555

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN(C/C=C/c1ccc(F)cc1C(F)(F)F)Cc1ccc2c(c1)OCO2.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4161555
Phase Preclinical
Structure Type MOL
InChI Key GKDIGNLMBYNQCV-SQQVDAMQSA-N
Parent Compound CHEMBL4299790
Active Moiety CHEMBL4299790
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

367.3
MW (Da)
4.72
ALogP
3
HBA
0
HBD
21.7
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18ClF4NO2
MW 403.80
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.92

Activity Summary

IC50 7 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Staphylococcus aureus
CHEMBL352
 IC50 8.74 8.454 1.8 5
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 8.38 8.38 4.2 1
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming)
CHEMBL3813586
 IC50 6.37 6.37 430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Staphylococcus aureus IC50 = 1.81 nM 8.74 Inhibition of pigmentation in wild type Staphylococcus aureus Newman after 48 hr... 29328999
Staphylococcus aureus IC50 = 2.0 nM 8.7 Inhibition of pigmentation in methicillin/linezolid-resistant Staphylococcus aur... 29328999
Staphylococcus aureus IC50 = 2.2 nM 8.66 Inhibition of pigmentation in vancomycin-intermediate methicillin-resistant Stap... 29328999
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 4.22 nM 8.38 Inhibition of human ERG expressed in CHO cells at holding potential of -80 mV by... 29328999
Staphylococcus aureus IC50 = 6.1 nM 8.21 Inhibition of pigmentation in methicillin-resistant Staphylococcus aureus USA400... 29328999
Staphylococcus aureus IC50 = 11.0 nM 7.96 Inhibition of pigmentation in methicillin-resistant Staphylococcus aureus USA300... 29328999
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) IC50 = 430.0 nM 6.37 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 5
29328999 10.1016/j.ejmech.2017.12.090 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) 1
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