Compound Detail

CHEMBL1173800

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O=P(O)(O)C(S)c1ccc(Cl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1173800
Phase	Preclinical
Structure Type	MOL
InChI Key	AVCBLMMQVNLVBY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

238.6

MW (Da)

2.45

ALogP

HBA

HBD

57.5

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 6.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-lactamase L1 CHEMBL3326	Ki	6.16	5.79	700.0	2
Unchecked CHEMBL612545	Ki	5.17	5.085	6700.0	2
Metallo-beta-lactamase type 2 CHEMBL1169593	Ki	4.62	4.62	24000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-lactamase L1	Ki	=	700.0	nM	6.16	Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in presence of Zn+ ...	20527888
Beta-lactamase L1	Ki	=	3800.0	nM	5.42	Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in absence of Zn+ c...	20527888
Unchecked	Ki	=	6700.0	nM	5.17	Inhibition of VIM4 in absence of Zn+ chelator	20527888
Unchecked	Ki	=	10000.0	nM	5.0	Inhibition of VIM4 in presence of Zn+ chelator	20527888
Metallo-beta-lactamase type 2	Ki	=	24000.0	nM	4.62	Inhibition of Aeromonas hydrophila cphA	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