Compound Detail

CHEMBL174367

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O=C(O)C(CS)CCCCc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL174367
Phase	Preclinical
Structure Type	MOL
InChI Key	VYJJMVWXARXBQC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

238.3

MW (Da)

3.03

ALogP

HBA

HBD

37.3

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.96

Ki 1 meas. best 5.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-lactamase VIM-2 CHEMBL5798	IC50	5.96	5.75	1100.0	2
Carboxypeptidase A1 CHEMBL3481	Ki	5.89	5.89	1300.0	1
Unchecked CHEMBL612545	IC50	4.25	4.25	56000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-lactamase VIM-2	IC50	=	1100.0	nM	5.96	Inhibition of Pseudomonas aeruginosa VIM-2 expressed in Escherichia coli NCB326-...	28445786
Carboxypeptidase A1	Ki	=	1300.0	nM	5.89	Inhibition of bovine carboxypeptidase A (CPA) using hippuryl-L-phenylalanine (Hi...	11831903
Beta-lactamase VIM-2	IC50	=	2900.0	nM	5.54	Inhibition of Pseudomonas aeruginosa 301-5473 6His-tagged VIM-2 (V27 to E268 res...	28445786
Unchecked	IC50	=	56000.0	nM	4.25	Inhibition of Klebsiella pneumoniae 6His-tagged NDM1 (G36 to R280 residues) expr...	28445786

PubMed	DOI	Target Context	# Activities
28445786	10.1016/j.ejmech.2017.04.035	Beta-lactamase VIM-2	2
11831903	10.1021/jm010272s	Carboxypeptidase A1	1
28445786	10.1016/j.ejmech.2017.04.035	Unchecked	1
28445786	10.1016/j.ejmech.2017.04.035	GIM-1 protein	1

Data from ChEMBL 36 via Core Engine