Compound Detail

CHEMBL3586556

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O=C(Cc1cccs1)N[C@@H](Cn1cc(-c2cccc(C(=O)O)c2)nn1)B(O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3586556
Phase	Preclinical
Structure Type	MOL
InChI Key	WHXOLIBPKXZPTN-HNNXBMFYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

400.2

MW (Da)

First in Class Prodrug

Molecular Formula	C17H17BN4O5S
MW	400.23

IC50 4 meas. best 7.4

Ki 4 meas. best 8.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	8.1	7.975	8.0	4
Unchecked CHEMBL612545	IC50	7.4	7.125	40.0	4

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	8.0	nM	8.1	Inhibition of Pseudomonas aeruginosa beta-lactamase PDC3 expressed in Escherichi...	26102369
Unchecked	Ki	=	8.0	nM	8.1	Inhibition of beta-lactamase PDC-3 (unknown origin)	35792385
Unchecked	Ki	=	14.0	nM	7.85	Inhibition of Enterobacter cloacae beta-lactamase P99 expressed in Escherichia c...	26102369
Unchecked	Ki	=	14.0	nM	7.85	Inhibition of beta-lactamase P99 (unknown origin)	35792385
Unchecked	IC50	=	40.0	nM	7.4	Inhibition of beta-lactamase KPC-2 (unknown origin)	35792385
Unchecked	IC50	=	67.0	nM	7.17	Inhibition of Pseudomonas aeruginosa beta-lactamase PDC3 expressed in Escherichi...	26102369
Unchecked	IC50	=	84.0	nM	7.08	Inhibition of Enterobacter cloacae beta-lactamase P99 expressed in Escherichia c...	26102369
Unchecked	IC50	=	140.0	nM	6.85	Inhibition of beta-lactamase SHV-12 (unknown origin)	35792385

PubMed	DOI	Target Context	# Activities
26102369	10.1021/acs.jmedchem.5b00341	Unchecked	8
35792385	10.1016/j.ejmech.2022.114571	Unchecked	4
26102369	10.1021/acs.jmedchem.5b00341	Escherichia coli	1

Data from ChEMBL 36 via Core Engine