Compound Detail

CHEMBL208383

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CCCCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL208383
Phase	Preclinical
Structure Type	MOL
InChI Key	PHSRRHGYXQCRPU-CQSZACIVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

297.4

MW (Da)

2.52

ALogP

HBA

HBD

72.5

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

EC50 2 meas. best 6.96

IC50 1 meas. best 4.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transcriptional activator protein LasR CHEMBL1075207	EC50	6.96	6.96	110.2	1
PhzR CHEMBL1075213	EC50	5.86	5.86	1376.0	1
Unchecked CHEMBL612545	IC50	4.43	4.43	37000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Transcriptional activator protein LasR	EC50	=	110.2	nM	6.96	Agonist activity at Pseudomonas aeruginosa LasR expressed in Escherichia coli JL...	29793752
PhzR	EC50	=	1376.0	nM	5.86	Agonist activity at Pseudomonas aeruginosa QscR expressed in Escherichia coli JL...	29793752
Unchecked	IC50	=	37000.0	nM	4.43	Inhibition of AIP-1-induced AgrC-I activation in Staphylococcus aureus RN6390B a...	24592914

PubMed	DOI	Target Context	# Activities
29793752	10.1016/j.bmc.2018.05.018	PhzR	2
29793752	10.1016/j.bmc.2018.05.018	Transcriptional activator protein LasR	2
16460931	10.1016/j.bmcl.2006.01.054	P388	1
24592914	10.1021/jm500215s	Staphylococcus aureus	1
24592914	10.1021/jm500215s	Unchecked	1

Data from ChEMBL 36 via Core Engine