Compound Detail

CHEMBL175848

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O=C(Nc1ccccc1C(=O)O)c1ccc(-c2ccccc2)c(Oc2ccccc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL175848
Phase	Preclinical
Structure Type	MOL
InChI Key	RYMAXBJFTSZAJG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

409.4

MW (Da)

6.10

ALogP

HBA

HBD

75.6

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 7.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-ketoacyl-[acyl-carrier-protein] synthase III CHEMBL3672	IC50	7.3	7.3	50.0	1
Beta-ketoacyl-[acyl-carrier-protein] synthase III CHEMBL5070	IC50	7.25	7.25	56.0	2
Unchecked CHEMBL612545	IC50	5.18	4.765	6600.0	6
Beta-ketoacyl-[acyl-carrier-protein] synthase III CHEMBL3673	IC50	5.0	5.0	10000.0	1
2-heptyl-4(1H)-quinolone synthase PqsD CHEMBL3559673	IC50	4.46	4.46	35000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-ketoacyl-[acyl-carrier-protein] synthase III	IC50	=	50.0	nM	7.3	Inhibitory concentration against Streptococcus pyogenes beta-Ketoacyl-acyl carri...	15743201
Beta-ketoacyl-[acyl-carrier-protein] synthase III	IC50	=	56.0	nM	7.25	Inhibitory concentration against Enterococcus faecalis beta-Ketoacyl-acyl carrie...	15743201
Beta-ketoacyl-[acyl-carrier-protein] synthase III	IC50	=	55.98	nM	7.25	Inhibition of Enterococcus faecalis FabH by FabD/FabH coupled assay	17707951
Unchecked	IC50	=	6600.0	nM	5.18	Inhibition of Pseudomonas aeruginosa PqsD using ACoA/beta-ketodecanoic acid as s...	23834469
Unchecked	IC50	=	6600.0	nM	5.18	Inhibition of Pseudomonas aeruginosa His-6-tagged PqsD expressed in Escherichia ...	24589489
Beta-ketoacyl-[acyl-carrier-protein] synthase III	IC50	=	10000.0	nM	5.0	Inhibitory concentration against Staphylococcus aureus beta-Ketoacyl-acyl carrie...	15743201
Unchecked	IC50	=	20000.0	nM	4.7	Inhibition of Escherichia coli RNA polymerase holo enzyme by transcription assay	24112046
Unchecked	IC50	=	20000.0	nM	4.7	Inhibition of Escherichia coli RNA polymerase by transcription assay	24112046
2-heptyl-4(1H)-quinolone synthase PqsD	IC50	=	35000.0	nM	4.46	Antagonist activity at Pseudomonas aeruginosa PqsD	29999316
Unchecked	IC50	=	36000.0	nM	4.44	Inhibition of Escherichia coli RNA polymerase core enzyme by transcription assay	24112046
Unchecked	IC50	=	41000.0	nM	4.39	Inhibition of Escherichia coli RNA polymerase-RNA polymerase sigma factor RpoD i...	24112046

PubMed	DOI	Target Context	# Activities
24112046	10.1021/jm400485e	Unchecked	6
15743201	10.1021/jm049141s	Beta-ketoacyl-[acyl-carrier-protein] synthase III	4
17707951	10.1016/j.ejmech.2007.06.018	Staphylococcus aureus	1
29999316	10.1021/acs.jmedchem.8b00540	2-heptyl-4(1H)-quinolone synthase PqsD	1
24589489	10.1016/j.ejmech.2014.02.014	Unchecked	1
24112046	10.1021/jm400485e	Escherichia coli	1
23834469	10.1021/jm4006302	Unchecked	1
17707951	10.1016/j.ejmech.2007.06.018	Escherichia coli	1
17707951	10.1016/j.ejmech.2007.06.018	Neisseria meningitidis	1
17707951	10.1016/j.ejmech.2007.06.018	Streptococcus pneumoniae	1
17707951	10.1016/j.ejmech.2007.06.018	Beta-ketoacyl-[acyl-carrier-protein] synthase III	1
15743201	10.1021/jm049141s	Neisseria meningitidis	1
15743201	10.1021/jm049141s	NON-PROTEIN TARGET	1
15743201	10.1021/jm049141s	Streptococcus pyogenes	1
15743201	10.1021/jm049141s	Streptococcus pneumoniae	1
15743201	10.1021/jm049141s	Staphylococcus aureus	1
15743201	10.1021/jm049141s	Escherichia coli	1

Data from ChEMBL 36 via Core Engine