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Compound Detail

CHEMBL468624

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O=C(Cc1ccc(C(F)(F)F)cc1)N[C@H]1CCOC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL468624
Phase Preclinical
Structure Type MOL
InChI Key HYPQMBQCQQDGGJ-JTQLQIEISA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

287.2
MW (Da)
1.68
ALogP
3
HBA
1
HBD
55.4
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H12F3NO3
MW 287.24
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.88

Activity Summary

IC50 7 meas. best 6.22
EC50 2 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transcriptional activator protein LuxR
CHEMBL5351
 IC50 6.22 6.215 600.0 2
Transcriptional activator protein LuxR
CHEMBL5867
 IC50 6.22 6.215 600.0 2
Unchecked
CHEMBL612545
 EC50 6.19 6.19 650.0 1
Transcriptional activator protein TraR
CHEMBL5865
 IC50 6.09 6.09 810.0 2
Transcriptional activator protein LasR
CHEMBL1075207
 IC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transcriptional activator protein LuxR IC50 = 600.0 nM 6.22 Antagonist activity at Aliivibrio fischeri ES114 LuxR after 4 to 8 hrs by lumine... 31918952
Transcriptional activator protein LuxR IC50 = 600.0 nM 6.22 Antagonist activity against LuxR mediated quorum sensing system in Vibrio fische... 34626877
Transcriptional activator protein LuxR IC50 = 610.0 nM 6.21 Antagonist activity at Vibrio fischeri ES114 LuxR receptor assessed as inhibitio... 18760602
Transcriptional activator protein LuxR IC50 = 610.0 nM 6.21 Antagonist activity at Vibrio fischeri luxR receptor in presence of 5 uM 3-oxo-C... 20669927
Unchecked EC50 = 650.0 nM 6.19 Activation of LasR in Escherichia coli JLD271 harboring pSC11/pJN105L using CPRG... 31918952
Transcriptional activator protein TraR IC50 = 810.0 nM 6.09 Antagonist activity at Agrobacterium tumefaciens WCF47 TraR receptor assessed as... 18760602
Transcriptional activator protein TraR IC50 = 810.0 nM 6.09 Antagonist activity at Agrobacterium tumefaciens TraR receptor in presence of 10... 20669927
Transcriptional activator protein LasR IC50 = 3000.0 nM 5.52 Inhibition of LasR in Pseudomonas aeruginosa PAO-JP2 harboring plasI-LVAgfp incu... 31918952

Literature References

PubMed DOI Target Context # Activities
31918952 10.1016/j.bmc.2019.115282 Transcriptional activator protein LasR 2
18760602 10.1016/j.bmcl.2008.07.089 Transcriptional activator protein TraR 1
18760602 10.1016/j.bmcl.2008.07.089 Unchecked 1
18760602 10.1016/j.bmcl.2008.07.089 Transcriptional activator protein LuxR 1
20669927 10.1021/jm901742e Transcriptional activator protein LasR 1
20669927 10.1021/jm901742e Transcriptional activator protein LuxR 1
20669927 10.1021/jm901742e Transcriptional activator protein TraR 1
31918952 10.1016/j.bmc.2019.115282 Transcriptional activator protein LuxR 1
31918952 10.1016/j.bmc.2019.115282 Unchecked 1
34626877 10.1016/j.ejmech.2021.113864 Transcriptional activator protein LuxR 1

Data from ChEMBL 36 via Core Engine