Compound Detail

CHEMBL4872872

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CN1C(=O)CSCCNC(=O)[C@H](Cc2ccc(-c3ccc(C(N)=O)cc3)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CC(F)(F)CN2C(=O)[C@@H]2CCCCN2C(=O)[C@H](CC(C)(C)C)NC(=O)[C@@H]2C[C@@H](c3ccccc3)CN2C(=O)[C@@H]1Cc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4872872
Phase	Preclinical
Structure Type	MOL
InChI Key	MYWJUCBOFWVIHA-SZNGFNMTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1248.5

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C69H79F2N9O9S
MW	1248.51

Activity Summary

IC50 3 meas. best 8.72

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nicotinamide N-methyltransferase CHEMBL2346486	IC50	8.72	7.415	1.9	2
Nicotinamide N-methyltransferase CHEMBL4295666	IC50	8.7	8.7	2.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nicotinamide N-methyltransferase	IC50	=	1.9	nM	8.72	Inhibition of human recombinant NNMT using nicotinamide and SAM as substrate ass...	34267879
Nicotinamide N-methyltransferase	IC50	=	2.0	nM	8.7	Inhibition of mouse recombinant NNMT using nicotinamide and SAM as substrate ass...	34267879
Nicotinamide N-methyltransferase	IC50	=	770.0	nM	6.11	Inhibition of human NNMT expressed in HEK293 cells assessed as reduction in 1-me...	34267879

Literature References

PubMed	DOI	Target Context	# Activities
34267879	10.1021/acsmedchemlett.1c00134	Nicotinamide N-methyltransferase	4
34267879	10.1021/acsmedchemlett.1c00134	HEK293	1
34267879	10.1021/acsmedchemlett.1c00134	Indolethylamine N-methyltransferase	1

Data from ChEMBL 36 via Core Engine