Compound Detail

CHEMBL368926

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Oc1nc2c(Cl)cc3c(c2s1)[C@H]1c2ccccc2CC[C@@H]1NCC3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL368926
Phase	Preclinical
Structure Type	MOL
InChI Key	GXETVJZFDXWSHT-HOCLYGCPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

356.9

MW (Da)

4.25

ALogP

HBA

HBD

45.1

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 8.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	8.77	6.4183	1.7	6

Parameter	Value	Units	Species
AUC	28900.0	ng.hr.mL-1	Rattus norvegicus
Cmax	15943.73	nM	Rattus norvegicus
Tmax	1.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	1.7	nM	8.77	In vitro binding affinity for Dopamine receptor D5	15689153
Unchecked	Ki	=	6.5	nM	8.19	In vitro binding affinity for Dopamine receptor D1	15689153
Unchecked	Ki	=	661.0	nM	6.18	In vitro binding affinity for Dopamine receptor D2	15689153
Unchecked	Ki	=	2950.0	nM	5.53	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
Unchecked	Ki	=	14600.0	nM	4.84	In vitro binding affinity for Alpha-2a adrenergic receptor	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