Compound Detail

CHEMBL1235568

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CS(=O)(=O)Nc1cccc2cccnc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1235568
Phase	Preclinical
Structure Type	MOL
InChI Key	XYEPUTZVZYUENX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

222.3

MW (Da)

1.61

ALogP

HBA

HBD

59.1

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 4.93

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	4.93	4.93	11668.0	1
Lactoylglutathione lyase CHEMBL2424	IC50	4.73	4.73	18500.0	1
Beta-glucuronidase CHEMBL4082	IC50	4.31	4.31	48600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	11668.0	nM	4.93	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium...	-
Lactoylglutathione lyase	IC50	=	18500.0	nM	4.73	Inhibition recombinant human N-terminal 6His-tagged GLO1 (2 to 184 residues) exp...	30628789
Beta-glucuronidase	IC50	=	48600.0	nM	4.31	Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuro...	28865280

PubMed	DOI	Target Context	# Activities
30628789	10.1021/acs.jmedchem.8b01868	Lactoylglutathione lyase	2
21189019	10.1021/jm101266s	Tyrosinase	1
21189019	10.1021/jm101266s	72 kDa type IV collagenase	1
21189019	10.1021/jm101266s	Neutrophil collagenase	1
21189019	10.1021/jm101266s	Interstitial collagenase	1
21189019	10.1021/jm101266s	Matrix metalloproteinase-9	1
21189019	10.1021/jm101266s	Stromelysin-1	1
21189019	10.1021/jm101266s	Polyunsaturated fatty acid 5-lipoxygenase	1
28865280	10.1016/j.ejmech.2017.08.052	Beta-glucuronidase	1
36105338	10.1021/acsmedchemlett.2c00256	Glutaminyl-peptide cyclotransferase	1

Data from ChEMBL 36 via Core Engine