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

CHEMBL4278050

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(C(F)(F)F)cc1)Cc1ccc2c(c1)OCCO2.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4278050
Phase Preclinical
Structure Type MOL
InChI Key ALPVMHUDPXPFOA-SQQVDAMQSA-N
Parent Compound CHEMBL4301885
Active Moiety CHEMBL4301885
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

363.4
MW (Da)
4.62
ALogP
3
HBA
0
HBD
21.7
PSA (Ų)
0.77
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 C20H21ClF3NO2
MW 399.84
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.91

Activity Summary

IC50 7 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming)
CHEMBL3813586
 IC50 8.96 7.99 1.1 3
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming)
CHEMBL4105905
 IC50 8.92 8.92 1.2 1
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming)
CHEMBL3832958
 IC50 8.23 8.21 5.9 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.41 5.41 3900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) IC50 = 1.1 nM 8.96 Inhibition of CrtN in linezolid-resistant Staphylococcus aureus NRS271 assessed ... 29541366
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) IC50 = 1.2 nM 8.92 Inhibition of CrtN in vancomycin-intermediate Staphylococcus aureus Mu50 assesse... 29541366
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) IC50 = 2.9 nM 8.54 Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in stap... 29541366
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) IC50 = 5.9 nM 8.23 Inhibition of CrtN in methicillin-resistant Staphylococcus aureus LAC USA300 ass... 29541366
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) IC50 = 6.5 nM 8.19 Inhibition of CrtN in methicillin-resistant Staphylococcus aureus USA400 MW2 ass... 29541366
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) IC50 = 340.7 nM 6.47 Inhibition of Staphylococcus aureus Newman Hi6-tagged CrtN expressed in Escheric... 29541366
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 3900.0 nM 5.41 Inhibition of recombinant human ERG expressed in CHO cells at -80 mV holding pot... 29541366

Literature References

PubMed DOI Target Context # Activities
29541366 10.1021/acsmedchemlett.7b00501 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) 6
29541366 10.1021/acsmedchemlett.7b00501 No relevant target 1
29541366 10.1021/acsmedchemlett.7b00501 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine