Compound Detail

CHEMBL4438837

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O=C(NO)[C@@H]1CCCN1Cc1ccc(C#Cc2ccc(CN3CCSCC3)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4438837
Phase	Preclinical
Structure Type	MOL
InChI Key	JWOWBQWOUVZHIO-DEOSSOPVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

435.6

MW (Da)

3.11

ALogP

HBA

HBD

55.8

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 1 meas. best 5.09

Ki 1 meas. best 5.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	5.96	5.96	1100.0	1
Unchecked CHEMBL612545	IC50	5.09	5.09	8100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	1100.0	nM	5.96	Inhibition of Escherichia coli LpxC C63A mutant using UDP-3-O-[(R)-3-hydroxymyri...	30954331
Unchecked	IC50	=	8100.0	nM	5.09	Inhibition of Escherichia coli LpxC C63A mutant using UDP-3-O-[(R)-3-hydroxymyri...	30954331

PubMed	DOI	Target Context	# Activities
30954331	10.1016/j.bmc.2019.03.056	Escherichia coli	4
30954331	10.1016/j.bmc.2019.03.056	Unchecked	2
30954331	10.1016/j.bmc.2019.03.056	Klebsiella pneumoniae	1
30954331	10.1016/j.bmc.2019.03.056	Klebsiella oxytoca	1
30954331	10.1016/j.bmc.2019.03.056	Enterobacter cloacae	1
30954331	10.1016/j.bmc.2019.03.056	Klebsiella aerogenes	1
30954331	10.1016/j.bmc.2019.03.056	Proteus mirabilis	1
30954331	10.1016/j.bmc.2019.03.056	Proteus vulgaris	1
30954331	10.1016/j.bmc.2019.03.056	Citrobacter freundii	1
30954331	10.1016/j.bmc.2019.03.056	Pseudomonas aeruginosa	1

Data from ChEMBL 36 via Core Engine