Compound Detail

CHEMBL2325154

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COc1ccc2sc(CNc3nncc(-c4c(C)cccc4O)n3)nc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2325154
Phase	Preclinical
Structure Type	MOL
InChI Key	RZVMWUQLRWQKLF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

379.4

MW (Da)

3.78

ALogP

HBA

HBD

93.0

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.16	6.5325	69.0	4
Klebsiella pneumoniae CHEMBL350	IC50	6.37	6.37	430.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	69.0	nM	7.16	Inhibition of Escherichia coli HldE-kinase preincubated for 30 mins prior to sub...	23445125
Unchecked	IC50	=	69.0	nM	7.16	Inhibition of Escherichia coli O18:K1 C7 hldE-K expressed in Escherichia coli BL...	23409840
Unchecked	IC50	=	160.0	nM	6.8	Inhibition of Serratia marcescens NEM017811 hldE-K expressed in Escherichia coli...	23409840
Klebsiella pneumoniae	IC50	=	430.0	nM	6.37	Inhibition of Klebsiella pneumoniae ATCC 700603 hldE-K expressed in Escherichia ...	23409840
Unchecked	IC50	=	9800.0	nM	5.01	Inhibition of Neisseria meningitidis 2C43 hldE-K expressed in Escherichia coli B...	23409840

PubMed	DOI	Target Context	# Activities
23409840	10.1021/jm301499r	Escherichia coli	4
23409840	10.1021/jm301499r	Unchecked	4
23445125	10.1021/jm400097h	Escherichia coli	3
23445125	10.1021/jm400097h	Unchecked	1
23409840	10.1021/jm301499r	Klebsiella pneumoniae	1

Data from ChEMBL 36 via Core Engine