Compound Detail

CHEMBL4100119

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Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(OCc1cc(F)cc3c1OCOC3)CC(=O)N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4100119
Phase	Preclinical
Structure Type	MOL
InChI Key	GGHNDEIHCIKSNC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

451.4

MW (Da)

2.45

ALogP

HBA

HBD

129.1

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 8.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
G-protein coupled receptor 39 CHEMBL3091266	EC50	8.82	8.0867	1.5	3
G-protein coupled receptor 39 CHEMBL3341584	EC50	8.59	8.59	2.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
G-protein coupled receptor 39	EC50	=	1.5	nM	8.82	Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq ...	28045522
G-protein coupled receptor 39	EC50	=	2.6	nM	8.59	Agonist activity at mouse GPR39 expressed in HEK293 cells co-expressing Galphaq ...	28045522
G-protein coupled receptor 39	EC50	=	12.0	nM	7.92	Agonist activity at GPR39 (unknown origin) expressed in COS7 cells co-expressing...	28045522
G-protein coupled receptor 39	EC50	=	30.0	nM	7.52	Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq ...	28045522

PubMed	DOI	Target Context	# Activities
28045522	10.1021/acs.jmedchem.6b00648	G-protein coupled receptor 39	9
28045522	10.1021/acs.jmedchem.6b00648	Growth hormone secretagogue receptor type 1	2
28045522	10.1021/acs.jmedchem.6b00648	Motilin receptor	2
28045522	10.1021/acs.jmedchem.6b00648	Neuromedin-U receptor 2	2
28045522	10.1021/acs.jmedchem.6b00648	C-C chemokine receptor type 1	2
28045522	10.1021/acs.jmedchem.6b00648	C-C chemokine receptor type 5	2
28045522	10.1021/acs.jmedchem.6b00648	Unchecked	2

Data from ChEMBL 36 via Core Engine