Compound Detail

CHEMBL4078667

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CS(=O)(=O)Nc1ccncc1-c1ccc(C#N)c2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4078667
Phase	Preclinical
Structure Type	MOL
InChI Key	VUXLTHUBTUFZST-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

323.4

MW (Da)

3.14

ALogP

HBA

HBD

82.8

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 1 meas. best 6.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Solute carrier family 22 member 12 CHEMBL6120	IC50	6.58	6.58	261.0	1

Parameter	Value	Units	Species
AUC	38600.0	ng.hr.mL-1	Rattus norvegicus
AUC	6500.0	ng.hr.mL-1	Rattus norvegicus
CL	2.5	mL.min-1.kg-1	Rattus norvegicus
Cmax	53806.67	nM	Rattus norvegicus
Cmax	17626.32	nM	Rattus norvegicus
F	59.0	%	Rattus norvegicus
MRT	3.3	hr	Rattus norvegicus
MRT	2.7	hr	Rattus norvegicus
T1/2	3.9	hr	Rattus norvegicus
T1/2	3.2	hr	Rattus norvegicus
Tmax	0.9	hr	Rattus norvegicus
Tmax	1.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Solute carrier family 22 member 12	IC50	=	261.0	nM	6.58	Inhibition of human URAT1 expressed in HEK293T cells assessed as reduction in [1...	28351592

PubMed	DOI	Target Context	# Activities
28351592	10.1016/j.bmcl.2017.03.041	Rattus norvegicus	13
28351592	10.1016/j.bmcl.2017.03.041	Solute carrier family 22 member 12	1

Data from ChEMBL 36 via Core Engine