Compound Detail

CHEMBL5421071

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Cc1ccccc1-c1n[nH]c(=S)n1CCc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5421071
Phase	Preclinical
Structure Type	MOL
InChI Key	WPGCAOFYBFAZJA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

295.4

MW (Da)

4.16

ALogP

HBA

HBD

33.6

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Ki 4 meas. best 5.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	5.62	5.1667	2400.0	3
Beta-lactamase VIM-1 CHEMBL5465387	Ki	5.48	5.48	3300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	2400.0	nM	5.62	Binding affinity to VIM-4 (unknown origin) expressed in Escherichia coli BL21(DE...	36030663
Beta-lactamase VIM-1	Ki	=	3300.0	nM	5.48	Binding affinity to VIM-1 (unknown origin) expressed in Escherichia coli BL21(DE...	36030663
Unchecked	Ki	=	9400.0	nM	5.03	Binding affinity to VIM-2 (unknown origin) expressed in Escherichia coli BL21(DE...	36030663
Unchecked	Ki	=	14000.0	nM	4.85	Binding affinity to IMP1 (unknown origin) expressed in Escherichia coli BL21(DE3...	36030663

PubMed	DOI	Target Context	# Activities
36030663	10.1016/j.bmc.2022.116964	Unchecked	3
36030663	10.1016/j.bmc.2022.116964	Metallo-beta-lactamase type 2	2
36030663	10.1016/j.bmc.2022.116964	Klebsiella pneumoniae	2
36030663	10.1016/j.bmc.2022.116964	Beta-lactamase VIM-1	1
36030663	10.1016/j.bmc.2022.116964	Escherichia coli	1

Data from ChEMBL 36 via Core Engine