Compound Detail

CHEMBL1946233

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C=Cc1cc(CCNC(C)=O)c2cc(OC)ccc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1946233
Phase	Preclinical
Structure Type	MOL
InChI Key	QMBZDVYFCUTILG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

269.3

MW (Da)

3.17

ALogP

HBA

HBD

38.3

PSA (Å²)

0.91

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 9.89

EC50 2 meas. best 10.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	10.3	9.66	0.1	2
Unchecked CHEMBL612545	Ki	9.89	9.855	0.1	4
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	6.0	6.0	1000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	0.05	nM	10.3	Agonist activity at human MT2 receptor expressed in CHO cells after 1 hr by [35S...	22301214
Unchecked	Ki	=	0.13	nM	9.89	Displacement of [125I]iodomelatonin form human MT2 receptor expressed in HEK cel...	22301214
Unchecked	Ki	=	0.13	nM	9.89	Displacement of [125I]iodomelatonin form human MT2 receptor expressed in CHO cel...	22301214
Unchecked	Ki	=	0.15	nM	9.82	Displacement of [125I]iodomelatonin form human MT1 receptor expressed in HEK cel...	22301214
Unchecked	Ki	=	0.15	nM	9.82	Displacement of [125I]iodomelatonin form human MT1 receptor expressed in CHO cel...	22301214
Unchecked	EC50	=	0.96	nM	9.02	Agonist activity at human MT1 receptor expressed in CHO cells after 1 hr by [35S...	22301214
5-hydroxytryptamine receptor 2C	Ki	=	1000.0	nM	6.0	Displacement of [3H]mesulergine from human 5HT2C receptor expressed in CHO cells...	22301214

PubMed	DOI	Target Context	# Activities
22301214	10.1016/j.ejmech.2012.01.027	Unchecked	8
22301214	10.1016/j.ejmech.2012.01.027	5-hydroxytryptamine receptor 2C	1

Data from ChEMBL 36 via Core Engine