Compound Detail

CHEMBL1672313

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CN1CCc2cc(OCCF)cc3c2[C@H]1Cc1cccc(O)c1-3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1672313
Phase	Preclinical
Structure Type	MOL
InChI Key	FOMVFMMGQCMSQQ-MRXNPFEDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

313.4

MW (Da)

3.49

ALogP

HBA

HBD

32.7

PSA (Å²)

0.94

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
D(2) dopamine receptor CHEMBL339	Ki	8.92	7.62	1.2	2
D(1A) dopamine receptor CHEMBL2056	Ki	6.47	6.47	340.0	1
D(3) dopamine receptor CHEMBL234	Ki	6.05	6.05	890.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
D(2) dopamine receptor	Ki	=	1.2	nM	8.92	Displacement of [3H]domperidone from dopamine D2 receptor high binding site in S...	21666830
D(1A) dopamine receptor	Ki	=	340.0	nM	6.47	Binding affinity to dopamine D1 receptor low binding site by radioligand displac...	21666830
D(2) dopamine receptor	Ki	=	480.0	nM	6.32	Displacement of [3H]SCH23390 from dopamine D2 receptor low binding site in Sprag...	21666830
D(3) dopamine receptor	Ki	=	890.0	nM	6.05	Displacement of [3H]domperidone from human cloned dopamine D3 receptor expressed...	21666830

PubMed	DOI	Target Context	# Activities
21666830	10.1021/ml1001689	D(2) dopamine receptor	2
21666830	10.1021/ml1001689	D(1A) dopamine receptor	2
21666830	10.1021/ml1001689	D(3) dopamine receptor	1

Data from ChEMBL 36 via Core Engine