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Compound Detail

CHEMBL4288408

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

Basic Information

ChEMBL ID CHEMBL4288408
Phase Preclinical
Structure Type MOL
InChI Key LPROHUCXSLIBNO-BJMABRHOSA-N
Parent Compound CHEMBL4302584
Active Moiety CHEMBL4302584
3
Targets
6
Activities
1
Assay Types
1
PK Parameters
11
Publications
0
Known Names

Molecular Properties

389.4
MW (Da)
5.18
ALogP
3
HBA
0
HBD
21.7
PSA (Ų)
0.64
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 C22H23ClF3NO2
MW 425.88
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.63

Activity Summary

IC50 6 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming)
CHEMBL3813586
 IC50 9.22 8.15 0.6 3
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming)
CHEMBL3832958
 IC50 8.26 8.225 5.5 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.92 4.92 12100.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.1317 hr Homo sapiens

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 = 0.6 nM 9.22 Inhibition of CrtN in linezolid-resistant Staphylococcus aureus NRS271 assessed ... 29541366
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) IC50 = 2.2 nM 8.66 Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in stap... 29541366
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) IC50 = 5.5 nM 8.26 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 = 270.4 nM 6.57 Inhibition of Staphylococcus aureus Newman Hi6-tagged CrtN expressed in Escheric... 29541366
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 12100.0 nM 4.92 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 Staphylococcus aureus 25
29541366 10.1021/acsmedchemlett.7b00501 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) 10
29541366 10.1021/acsmedchemlett.7b00501 Trichophyton mentagrophytes 1
29541366 10.1021/acsmedchemlett.7b00501 Trichophyton verrucosum 1
29541366 10.1021/acsmedchemlett.7b00501 Nannizzia gypsea 1
29541366 10.1021/acsmedchemlett.7b00501 Trichophyton rubrum 1
29541366 10.1021/acsmedchemlett.7b00501 No relevant target 1
29541366 10.1021/acsmedchemlett.7b00501 Voltage-gated inwardly rectifying potassium channel KCNH2 1
29541366 10.1021/acsmedchemlett.7b00501 ADMET 1
29541366 10.1021/acsmedchemlett.7b00501 HEK-293T 1
29541366 10.1021/acsmedchemlett.7b00501 HepG2 1

Data from ChEMBL 36 via Core Engine