Compound Detail

CHEMBL5195160

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CCOc1ccc(F)cc1NC(=O)c1cc(F)ccc1NS(=O)(=O)C1CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5195160
Phase	Preclinical
Structure Type	MOL
InChI Key	NWQYHNJNDPEQRD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

396.4

MW (Da)

3.52

ALogP

HBA

HBD

84.5

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 1 meas. best 7.89

Ki 1 meas. best 7.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mas-related G-protein coupled receptor member X1 CHEMBL5850	EC50	7.89	7.89	13.0	1
Translocator protein CHEMBL5742	Ki	7.15	7.15	71.0	1

Parameter	Value	Units	Species
AUC	304.0	ng.hr.mL-1	Rattus norvegicus
AUC	426.0	ng.hr.mL-1	Mus musculus
CL	14.1	mL.min-1.kg-1	Rattus norvegicus
CL	59.4	mL.min-1.kg-1	Homo sapiens
CL	979.5	mL.min-1.kg-1	Mus musculus
Cmax	3233.94	nM	Mus musculus
T1/2	0.41	hr	Rattus norvegicus
T1/2	0.12	hr	Mus musculus
Tmax	0.17	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mas-related G-protein coupled receptor member X1	EC50	=	13.0	nM	7.89	Positive allosteric modulator activity at human MRGPRX1 expressed in HEK293 cell...	35586421
Translocator protein	Ki	=	71.0	nM	7.15	Binding affinity to peripheral benzodiazepine receptor (unknown origin)	35586421

PubMed	DOI	Target Context	# Activities
35586421	10.1021/acsmedchemlett.2c00100	ADMET	16
35586421	10.1021/acsmedchemlett.2c00100	Mas-related G-protein coupled receptor member X1	2
35586421	10.1021/acsmedchemlett.2c00100	Translocator protein	1

Data from ChEMBL 36 via Core Engine