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Compound Detail

CHEMBL4284707

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CN(C/C=C/C=C/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)OCCO2.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4284707
Phase Preclinical
Structure Type MOL
InChI Key OBAUQDBJBFPVHQ-FPBMJQGFSA-N
Parent Compound CHEMBL4301039
Active Moiety CHEMBL4301039
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

415.4
MW (Da)
5.73
ALogP
3
HBA
0
HBD
21.7
PSA (Ų)
0.54
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25ClF3NO2
MW 451.92
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.52

Activity Summary

IC50 7 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming)
CHEMBL3813586
 IC50 9.4 8.2633 0.4 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 8.43 8.355 3.7 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.06 5.06 8700.0 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 = 0.4 nM 9.4 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 = 1.6 nM 8.8 Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in stap... 29541366
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) IC50 = 3.7 nM 8.43 Inhibition of CrtN in methicillin-resistant Staphylococcus aureus LAC USA300 ass... 29541366
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) IC50 = 5.3 nM 8.28 Inhibition of CrtN in methicillin-resistant Staphylococcus aureus USA400 MW2 ass... 29541366
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) IC50 = 258.4 nM 6.59 Inhibition of Staphylococcus aureus Newman Hi6-tagged CrtN expressed in Escheric... 29541366
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 8700.0 nM 5.06 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