Compound Detail

CHEMBL1738785

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Cn1cnc2c1c(=O)n(CCCn1c(=O)c3nc[nH]c3n(C)c1=O)c(=O)n2C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1738785
Phase	Preclinical
Structure Type	MOL
InChI Key	PUHJHZQYIBJCSQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

386.4

MW (Da)

-1.74

ALogP

HBA

HBD

134.5

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.04

Ki 2 meas. best 8.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Chitotriosidase-1 CHEMBL3080	Ki	8.85	8.85	1.4	1
Acidic mammalian chitinase CHEMBL1293197	Ki	6.58	6.58	260.0	1
Acidic mammalian chitinase CHEMBL1293197	IC50	6.04	6.04	920.0	1
Chitotriosidase-1 CHEMBL3080	IC50	4.77	4.77	17100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Chitotriosidase-1	Ki	=	1.4	nM	8.85	Inhibition of human CHIT1 using 4-methylumbelliferyl-beta-D-N,N',N''-triacetylch...	37077400
Acidic mammalian chitinase	Ki	=	260.0	nM	6.58	Inhibition of human AMCase using 4-methylumbelliferyl-beta-D-N,N',N''-triacetylc...	37077400
Acidic mammalian chitinase	IC50	=	920.0	nM	6.04	Inhibition of human acidic mammalian chitinase using 4-methylumbelliferyl-beta-D...	32551005
Chitotriosidase-1	IC50	=	17100.0	nM	4.77	Inhibition of human CHIT1	32551005

PubMed	DOI	Target Context	# Activities
37077400	10.1021/acsmedchemlett.2c00472	Acidic mammalian chitinase	2
37077400	10.1021/acsmedchemlett.2c00472	Chitotriosidase-1	2
32551005	10.1021/acsmedchemlett.0c00092	Acidic mammalian chitinase	1
32551005	10.1021/acsmedchemlett.0c00092	Chitotriosidase-1	1
32551005	10.1021/acsmedchemlett.0c00092	Unchecked	1
37077400	10.1021/acsmedchemlett.2c00472	Unchecked	1

Data from ChEMBL 36 via Core Engine