Compound Detail

CHEMBL3936313

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C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCN)cc2)c(F)c1)C(=O)N=C(N)N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3936313
Phase	Preclinical
Structure Type	MOL
InChI Key	PHPJDFTXBBRTHD-SAPNQHFASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

585.6

MW (Da)

1.25

ALogP

HBA

HBD

190.6

PSA (Å²)

0.09

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 6.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium/hydrogen exchanger 3 CHEMBL3879842	IC50	6.9	6.6	125.9	3
Unchecked CHEMBL612545	IC50	6.9	6.7	126.0	2
Sodium/hydrogen exchanger 3 CHEMBL3273	IC50	6.8	6.8	158.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium/hydrogen exchanger 3	IC50	=	125.89	nM	6.9	Inhibition of rat NHE3-mediated sodium-dependant hydrogen ion antiport in Opossu...	-
Sodium/hydrogen exchanger 3	IC50	=	125.89	nM	6.9	Inhibition of rat NHE3 expressed in OK cells assessed as reduction in Na+ depend...	-
Unchecked	IC50	=	126.0	nM	6.9	Cell-based activity under Prompt Conditions: Cell-based activity under Prompt Co...	-
Sodium/hydrogen exchanger 3	IC50	=	158.49	nM	6.8	Inhibition of human NHE3-mediated sodium-dependant hydrogen ion antiport in Opos...	-
Sodium/hydrogen exchanger 3	IC50	=	158.49	nM	6.8	Inhibition of human NHE3 expressed in OK cells assessed as reduction in Na+ depe...	-
Sodium/hydrogen exchanger 3	IC50	=	158.0	nM	6.8	Cell-based activity under Prompt Conditions: Cell-based activity under Prompt Co...	-
Unchecked	IC50	=	316.0	nM	6.5	Cell-Based Assay of NHE-3 Activity: Rat NHE-3-mediated Na+-dependent H+ antiport...	-
Sodium/hydrogen exchanger 3	IC50	=	1000.0	nM	6.0	Inhibition of rat NHE-3-mediated Na+ dependent H+ antiport expressed in opossum ...	-

Data from ChEMBL 36 via Core Engine