Compound Detail

CHEMBL5194692

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5194692
Phase	Preclinical
Structure Type	MOL
InChI Key	XZSURIRSTGBYKA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

392.4

MW (Da)

3.69

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 7.16

Ki 1 meas. best 5.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mas-related G-protein coupled receptor member X1 CHEMBL5850	EC50	7.16	7.16	69.0	1
Histamine H1 receptor CHEMBL231	Ki	5.96	5.96	1089.0	1

Parameter	Value	Units	Species
AUC	66.2	ng.hr.mL-1	Rattus norvegicus
CL	63.1	mL.min-1.kg-1	Rattus norvegicus
CL	114.3	mL.min-1.kg-1	Homo sapiens
CL	1101.6	mL.min-1.kg-1	Mus musculus
T1/2	0.42	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mas-related G-protein coupled receptor member X1	EC50	=	69.0	nM	7.16	Positive allosteric modulator activity at human MRGPRX1 expressed in HEK293 cell...	35586421
Histamine H1 receptor	Ki	=	1089.0	nM	5.96	Binding affinity to H1 receptor (unknown origin)	35586421

PubMed	DOI	Target Context	# Activities
35586421	10.1021/acsmedchemlett.2c00100	ADMET	11
35586421	10.1021/acsmedchemlett.2c00100	Mas-related G-protein coupled receptor member X1	2
35586421	10.1021/acsmedchemlett.2c00100	Histamine H1 receptor	1

Data from ChEMBL 36 via Core Engine