Compound Detail

CHEMBL5897533

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NCCNS(=O)(=O)C1CCN(c2ccc(S(=O)(=O)NC[C@H](O)CN)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5897533
Phase	Preclinical
Structure Type	MOL
InChI Key	FRABTOZORWZALU-LLVKDONJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

582.7

MW (Da)

-4.04

ALogP

HBA

HBD

282.5

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 8 meas. best 10.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	10.05	9.515	0.1	4
Beta-lactamase CHEMBL1293244	IC50	9.21	9.135	0.6	2
Metallo-beta-lactamase type 2 CHEMBL5465386	IC50	9.17	9.135	0.7	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	0.09	nM	10.05	Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas...	-
Unchecked	IC50	=	0.11	nM	9.96	Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas...	-
Beta-lactamase	IC50	=	0.61	nM	9.21	Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas...	-
Metallo-beta-lactamase type 2	IC50	=	0.67	nM	9.17	Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas...	-
Metallo-beta-lactamase type 2	IC50	=	0.79	nM	9.1	Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas...	-
Unchecked	IC50	=	0.85	nM	9.07	Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas...	-
Beta-lactamase	IC50	=	0.87	nM	9.06	Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas...	-
Unchecked	IC50	=	1.05	nM	8.98	Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas...	-

Data from ChEMBL 36 via Core Engine