Compound Detail

CHEMBL5439914

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N[C@@H](CC(=O)N1CCCN(CC(=O)NCCOCCOCCOCCOCCOCCNC(=O)CCc2cc(Cl)c(Oc3ccsc3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)C(=O)C1Cc1ccccc1)Cc1cc(F)c(F)cc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5439914
Phase	Preclinical
Structure Type	MOL
InChI Key	HDIDRNXEQYSREK-JJLCTKRUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

1239.2

MW (Da)

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Molecular Formula	C61H72Cl2F3N7O11S
MW	1239.25

EC50 2 meas. best 8.57

IC50 1 meas. best 6.91

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
G-protein coupled bile acid receptor 1 CHEMBL1255150	EC50	8.57	8.57	2.7	1
G-protein coupled bile acid receptor 1 CHEMBL5409	EC50	8.31	8.31	4.9	1
Dipeptidyl peptidase 4 CHEMBL3883	IC50	6.91	6.91	123.7	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
G-protein coupled bile acid receptor 1	EC50	=	2.7	nM	8.57	Agonist activity at mouse TGR5 expressed in human HEK293 cells co-expressing CRE...	36029562
G-protein coupled bile acid receptor 1	EC50	=	4.9	nM	8.31	Agonist activity at human TGR5 expressed in human HEK293 cells co-expressing CRE...	36029562
Dipeptidyl peptidase 4	IC50	=	123.7	nM	6.91	Inhibition of mouse serum DPP4 assessed as cleavage of substrate by measuring AM...	36029562

PubMed	DOI	Target Context	# Activities
36029562	10.1016/j.ejmech.2022.114697	G-protein coupled bile acid receptor 1	2
36029562	10.1016/j.ejmech.2022.114697	Dipeptidyl peptidase 4	1
36029562	10.1016/j.ejmech.2022.114697	No relevant target	1

Data from ChEMBL 36 via Core Engine