Compound Detail

CHEMBL1173337

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CC(C)OP(=O)(OC(C)C)c1ccccc1CS

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1173337
Phase	Preclinical
Structure Type	MOL
InChI Key	JFZVPWMZPZJUTE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

288.4

MW (Da)

3.78

ALogP

HBA

HBD

35.5

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 5.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Metallo-beta-lactamase type 2 CHEMBL1169593	Ki	5.7	5.7	2000.0	1
Beta-lactamase L1 CHEMBL3326	Ki	5.52	5.185	3000.0	2
Unchecked CHEMBL612545	Ki	5.52	5.22	3000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Metallo-beta-lactamase type 2	Ki	=	2000.0	nM	5.7	Inhibition of Aeromonas hydrophila cphA	20527888
Unchecked	Ki	=	3000.0	nM	5.52	Inhibition of VIM4 in absence of Zn+ chelator	20527888
Beta-lactamase L1	Ki	=	3000.0	nM	5.52	Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in absence of Zn+ c...	20527888
Unchecked	Ki	=	12000.0	nM	4.92	Inhibition of VIM4 in presence of Zn+ chelator	20527888
Beta-lactamase L1	Ki	=	14000.0	nM	4.85	Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in presence of Zn+ ...	20527888

PubMed	DOI	Target Context	# Activities
20527888	10.1021/jm100213c	Unchecked	2
20527888	10.1021/jm100213c	Beta-lactamase L1	2
20527888	10.1021/jm100213c	Metallo-beta-lactamase type 2	1

Data from ChEMBL 36 via Core Engine