Compound Detail

CHEMBL129193

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CN1C2CCC1CC(=CCOC(c1ccc(F)cc1)c1ccc(F)cc1)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL129193
Phase	Preclinical
Structure Type	MOL
InChI Key	OCVGKOKAQNBCSV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

369.5

MW (Da)

5.25

ALogP

HBA

HBD

12.5

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 7.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent dopamine transporter CHEMBL338	Ki	7.72	7.72	19.0	1
Rattus norvegicus CHEMBL376	Ki	7.46	6.38	35.0	2
Muscarinic acetylcholine receptor M1 CHEMBL276	Ki	6.7	6.7	200.0	1
Sodium-dependent serotonin transporter CHEMBL313	Ki	5.44	5.44	3600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent dopamine transporter	Ki	=	19.0	nM	7.72	Binding affinity against Dopamine transporter using [125]RTI-55	11689080
Rattus norvegicus	Ki	=	35.0	nM	7.46	Inhibition of Dopamine reuptake from rat caudate using [3H]DA	11689080
Muscarinic acetylcholine receptor M1	Ki	=	200.0	nM	6.7	Binding affinity against Muscarinic receptor from rat brain membranes using [3H]...	11689080
Sodium-dependent serotonin transporter	Ki	=	3600.0	nM	5.44	Binding affinity against serotonin transporter using [125]RTI-55	11689080
Rattus norvegicus	Ki	=	5000.0	nM	5.3	Inhibition of 5-HT reuptake from rat caudate using [3H]5-HT	11689080

PubMed	DOI	Target Context	# Activities
11689080	10.1021/jm0101592	Rattus norvegicus	2
11689080	10.1021/jm0101592	Monoamine transporters; serotonin & dopamine	2
11689080	10.1021/jm0101592	Sodium-dependent dopamine transporter	1
11689080	10.1021/jm0101592	Sodium-dependent serotonin transporter	1
11689080	10.1021/jm0101592	Muscarinic acetylcholine receptor M1	1

Data from ChEMBL 36 via Core Engine