Compound Detail

CHEMBL1946220

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COc1ccc2cccc(CCNC(=O)CF)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1946220
Phase	Preclinical
Structure Type	MOL
InChI Key	JCYKAJRXJDQCLO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

261.3

MW (Da)

2.48

ALogP

HBA

HBD

38.3

PSA (Å²)

0.90

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 10.15

EC50 2 meas. best 9.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	10.15	10.15	0.1	4
Unchecked CHEMBL612545	EC50	9.6	9.175	0.2	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	0.07	nM	10.15	Displacement of [125I]iodomelatonin form human MT2 receptor expressed in HEK cel...	22301214
Unchecked	Ki	=	0.07	nM	10.15	Displacement of [125I]iodomelatonin form human MT2 receptor expressed in CHO cel...	22301214
Unchecked	Ki	=	0.07	nM	10.15	Displacement of [125I]iodomelatonin form human MT1 receptor expressed in HEK cel...	22301214
Unchecked	Ki	=	0.07	nM	10.15	Displacement of [125I]iodomelatonin form human MT1 receptor expressed in CHO cel...	22301214
Unchecked	EC50	=	0.25	nM	9.6	Agonist activity at human MT2 receptor expressed in CHO cells after 1 hr by [35S...	22301214
Unchecked	EC50	=	1.79	nM	8.75	Agonist activity at human MT1 receptor expressed in CHO cells after 1 hr by [35S...	22301214

PubMed	DOI	Target Context	# Activities
22301214	10.1016/j.ejmech.2012.01.027	Unchecked	8

Data from ChEMBL 36 via Core Engine