Compound Detail

CHEMBL361179

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CN1CCc2cc(Cl)c3nc(O)sc3c2[C@H]2c3ccccc3CC[C@@H]21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL361179
Phase	Preclinical
Structure Type	MOL
InChI Key	YQVPQEAQYQRWKF-RDJZCZTQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

370.9

MW (Da)

4.59

ALogP

HBA

HBD

36.4

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 8.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	8.68	6.9117	2.1	6

Parameter	Value	Units	Species
AUC	2400.0	ng.hr.mL-1	Rattus norvegicus
Cmax	1245.62	nM	Rattus norvegicus
Tmax	2.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	2.1	nM	8.68	In vitro binding affinity for Dopamine receptor D1	15689153
Unchecked	Ki	=	2.8	nM	8.55	In vitro binding affinity for Dopamine receptor D5	15689153
Unchecked	Ki	=	257.0	nM	6.59	In vitro binding affinity for Dopamine receptor D2	15689153
Unchecked	Ki	=	268.0	nM	6.57	In vitro binding affinity for alpha 2a adrenergic receptor	15689153
Unchecked	Ki	=	842.0	nM	6.08	In vitro binding affinity for 5-HT transporter	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	7
15689153	10.1021/jm030614p	ADMET	3

Data from ChEMBL 36 via Core Engine