Compound Detail

CHEMBL5625022

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COc1ccc(C(c2cccc(-n3cc(-c4cccc(N)c4)nn3)c2)P(=O)(O)O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5625022
Phase	Preclinical
Structure Type	MOL
InChI Key	OLYIIQXESHRRJX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

436.4

MW (Da)

3.79

ALogP

HBA

HBD

123.5

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 7.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.6	6.274	25.0	5

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	25.0	nM	7.6	Inhibition of recombinant VIM-5 (unknown origin) expressed in Escherichia coli (...	37209449
Unchecked	IC50	=	52.0	nM	7.28	Inhibition of recombinant his tagged VIM-2 (unknown origin) expressed in Escheri...	37209449
Unchecked	IC50	=	1240.0	nM	5.91	Inhibition of recombinant VIM-1 (unknown origin) expressed in Escherichia coli (...	37209449
Unchecked	IC50	=	3250.0	nM	5.49	Inhibition of recombinant his tagged IMP1 (unknown origin) expressed in Escheric...	37209449
Unchecked	IC50	=	8090.0	nM	5.09	Inhibition of recombinant NDM1 (unknown origin) expressed in Escherichia coli (D...	37209449

PubMed	DOI	Target Context	# Activities
37209449	10.1016/j.ejmech.2023.115473	Escherichia coli	6
37209449	10.1016/j.ejmech.2023.115473	Unchecked	5
37209449	10.1016/j.ejmech.2023.115473	Enterobacterales	2
37209449	10.1016/j.ejmech.2023.115473	Klebsiella pneumoniae	2

Data from ChEMBL 36 via Core Engine