Compound Detail

CHEMBL1743767

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Br.c1ccc([C@H]2CN3CCC[C@H]3c3ccsc32)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1743767
Phase	Preclinical
Structure Type	MOL
InChI Key	YXTONKPVAFEDBG-LIOBNPLQSA-N
Parent Compound	CHEMBL32809
Active Moiety	CHEMBL32809

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

255.4

MW (Da)

4.03

ALogP

HBA

HBD

3.2

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Norepinephrine transporter CHEMBL304	Ki	8.85	8.85	1.4	1
Sodium-dependent dopamine transporter CHEMBL338	Ki	8.28	8.28	5.2	1
Sodium-dependent serotonin transporter CHEMBL313	Ki	7.42	7.42	37.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Norepinephrine transporter	Ki	=	1.4	nM	8.85	Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes	3039136
Sodium-dependent dopamine transporter	Ki	=	5.2	nM	8.28	Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes	3039136
Sodium-dependent serotonin transporter	Ki	=	37.9	nM	7.42	Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter...	3039136

PubMed	DOI	Target Context	# Activities
3039136	10.1021/jm00391a028	Mus musculus	3
3039136	10.1021/jm00391a028	Sodium-dependent dopamine transporter	1
3039136	10.1021/jm00391a028	Norepinephrine transporter	1
3039136	10.1021/jm00391a028	Sodium-dependent serotonin transporter	1

Data from ChEMBL 36 via Core Engine