Compound Detail

CHEMBL4529351

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O=C(NO)[C@@H]1C[C@H](O)CN1C(=O)c1ccc(C#Cc2ccc(CN3CCSCC3)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4529351
Phase	Preclinical
Structure Type	MOL
InChI Key	KDJBGLNOJOAKCM-GOTSBHOMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

465.6

MW (Da)

1.72

ALogP

HBA

HBD

93.1

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 1 meas. best 4.48

Ki 1 meas. best 5.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	5.35	5.35	4500.0	1
Unchecked CHEMBL612545	IC50	4.48	4.48	32800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	4500.0	nM	5.35	Inhibition of Escherichia coli LpxC C63A mutant using UDP-3-O-[(R)-3-hydroxymyri...	30954331
Unchecked	IC50	=	32800.0	nM	4.48	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