Compound Detail

CHEMBL1669705

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O=C(N[C@H]1CCCN(c2cccc(OC(F)F)c2)C1)C1CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1669705
Phase	Preclinical
Structure Type	MOL
InChI Key	LIEOKZFVMWFEHQ-LBPRGKRZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

310.3

MW (Da)

2.78

ALogP

HBA

HBD

41.6

PSA (Å²)

0.91

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 8.38

Ki 2 meas. best 7.36

IC50 1 meas. best 6.06

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	8.38	7.395	4.2	2
Unchecked CHEMBL612545	Ki	7.36	6.875	44.0	2
Unchecked CHEMBL612545	IC50	6.06	6.06	870.0	1

Parameter	Value	Units	Species
CL	48.0	uL/min	Homo sapiens
CL	485.0	uL/min	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	4.2	nM	8.38	Binding affinity to rat MT2 receptor expressed in CHO-Galpha16 cells assessed as...	21237644
Unchecked	Ki	=	44.0	nM	7.36	Displacement of [3H]melatonin from rat MT2 receptor expressed in CHO-Galpha16 ce...	21237644
Unchecked	EC50	=	390.0	nM	6.41	Binding affinity to rat MT1 receptor expressed in CHO-Galpha16 cells assessed as...	21237644
Unchecked	Ki	=	410.0	nM	6.39	Displacement of [3H]melatonin from rat MT1 receptor expressed in CHO-Galpha16 ce...	21237644
Unchecked	IC50	=	870.0	nM	6.06	Displacement of [3H]melatonin from rat MT1 receptor expressed in CHO-Galpha16 ce...	21237644

PubMed	DOI	Target Context	# Activities
21237644	10.1016/j.bmcl.2010.12.068	Unchecked	9
21237644	10.1016/j.bmcl.2010.12.068	Liver microsomes	2

Data from ChEMBL 36 via Core Engine