Compound Detail

CHEMBL458227

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O=C(Cc1ccc(SC(F)(F)F)cc1)N[C@H]1CCOC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL458227
Phase	Preclinical
Structure Type	MOL
InChI Key	LCZPJKBOXOQJFX-JTQLQIEISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

319.3

MW (Da)

2.27

ALogP

HBA

HBD

55.4

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.89

EC50 1 meas. best 6.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transcriptional activator protein LuxR CHEMBL5867	EC50	6.46	6.46	350.0	1
Transcriptional activator protein LuxR CHEMBL5867	IC50	5.89	5.89	1300.0	1
Transcriptional activator protein TraR CHEMBL5865	IC50	5.33	5.33	4700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Transcriptional activator protein LuxR	EC50	=	350.0	nM	6.46	Agonist activity at Vibrio fischeri ES114 LuxR receptor by luciferase reporter g...	18760602
Transcriptional activator protein LuxR	IC50	=	1300.0	nM	5.89	Antagonist activity at Vibrio fischeri ES114 LuxR receptor assessed as inhibitio...	18760602
Transcriptional activator protein TraR	IC50	=	4700.0	nM	5.33	Antagonist activity at Agrobacterium tumefaciens WCF47 TraR receptor assessed as...	18760602

PubMed	DOI	Target Context	# Activities
18760602	10.1016/j.bmcl.2008.07.089	Unchecked	3
18760602	10.1016/j.bmcl.2008.07.089	Transcriptional activator protein TraR	2
18760602	10.1016/j.bmcl.2008.07.089	Transcriptional activator protein LuxR	2

Data from ChEMBL 36 via Core Engine