Compound Detail

CHEMBL3890952

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CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(N)(=O)=O)c2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3890952
Phase	Preclinical
Structure Type	MOL
InChI Key	UNNPAFDYRLETBW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

371.3

MW (Da)

3.22

ALogP

HBA

HBD

63.4

PSA (Å²)

0.88

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium/hydrogen exchanger 3 CHEMBL3879842	IC50	6.6	6.6	251.2	3
Unchecked CHEMBL612545	IC50	6.6	6.6	251.0	1
Sodium/hydrogen exchanger 3 CHEMBL3273	IC50	6.2	6.2	631.0	1

Parameter	Value	Units	Species
Cmax	428.24	nM	Rattus norvegicus
F	98.0	%	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium/hydrogen exchanger 3	IC50	=	251.19	nM	6.6	Inhibition of rat NHE3-mediated sodium-dependant hydrogen ion antiport in Opossu...	-
Sodium/hydrogen exchanger 3	IC50	=	251.19	nM	6.6	Inhibition of rat NHE3 expressed in OK cells assessed as reduction in Na+ depend...	-
Sodium/hydrogen exchanger 3	IC50	=	251.19	nM	6.6	Inhibition of rat NHE3 expressed in opossum kidney cells assessed as reduction i...	35859876
Unchecked	IC50	=	251.0	nM	6.6	Cell-based activity under Prompt Conditions: Cell-based activity under Prompt Co...	-
Sodium/hydrogen exchanger 3	IC50	=	630.96	nM	6.2	Inhibition of human NHE3 expressed in opossum kidney cells assessed as reduction...	35859876

PubMed	DOI	Target Context	# Activities
35859876	10.1021/acsmedchemlett.2c00037	ADMET	4
35859876	10.1021/acsmedchemlett.2c00037	Sodium/hydrogen exchanger 3	2

Data from ChEMBL 36 via Core Engine