Compound Detail

CHEMBL180059

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CN1CCc2cc(Cl)c3[nH]ncc3c2[C@@H](c2ccccc2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL180059
Phase	Preclinical
Structure Type	MOL
InChI Key	LVAOPAQJSCZOOM-OAHLLOKOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

311.8

MW (Da)

3.84

ALogP

HBA

HBD

31.9

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 7.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	7.85	6.5817	14.0	6

Parameter	Value	Units	Species
AUC	60.0	ng.hr.mL-1	Rattus norvegicus
Cmax	48.1	nM	Rattus norvegicus
Tmax	2.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	14.0	nM	7.85	In vitro binding affinity for Dopamine receptor D1	15689153
Unchecked	Ki	=	30.0	nM	7.52	In vitro binding affinity for Dopamine receptor D5	15689153
Unchecked	Ki	=	137.0	nM	6.86	In vitro binding affinity for 5-HT transporter	15689153
Unchecked	Ki	=	154.0	nM	6.81	In vitro binding affinity for Alpha-2a adrenergic receptor	15689153
Unchecked	Ki	=	3550.0	nM	5.45	In vitro binding affinity for Dopamine receptor D2	15689153
Unchecked	Ki	=	10000.0	nM	5.0	In vitro binding affinity for Dopamine receptor D4	15689153

PubMed	DOI	Target Context	# Activities
15689153	10.1021/jm030614p	Unchecked	6
15689153	10.1021/jm030614p	ADMET	3

Data from ChEMBL 36 via Core Engine