Compound Detail

CHEMBL357295

Enter ChEMBL ID:

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

Oc1ccc(/C=C/CN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL357295
Phase	Preclinical
Structure Type	MOL
InChI Key	PLFIENBMRIJZNH-OWOJBTEDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

464.6

MW (Da)

5.11

ALogP

HBA

HBD

35.9

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.7

Ki 2 meas. best 7.86

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent dopamine transporter CHEMBL338	Ki	7.86	7.86	13.7	1
Sodium-dependent dopamine transporter CHEMBL338	IC50	7.7	7.7	20.0	1
Sodium-dependent serotonin transporter CHEMBL313	Ki	7.17	7.17	68.0	1
Sodium-dependent serotonin transporter CHEMBL313	IC50	6.41	6.41	391.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent dopamine transporter	Ki	=	13.7	nM	7.86	Binding affinity against dopamine transporter labelled with [125I]- RTI-55 in ra...	10585212
Sodium-dependent dopamine transporter	IC50	=	20.0	nM	7.7	Reuptake inhibition of [3H]-labeled dopamine (DA) in rat.	10585212
Sodium-dependent serotonin transporter	Ki	=	68.0	nM	7.17	Binding affinity against Serotonin transporter (SERT) labelled with [125I]RTI-55...	10585212
Sodium-dependent serotonin transporter	IC50	=	391.0	nM	6.41	Reuptake inhibition of [3H]-5-HT (5-HT) in rat.	10585212

PubMed	DOI	Target Context	# Activities
10585212	10.1021/jm990291q	Sodium-dependent dopamine transporter	2
10585212	10.1021/jm990291q	Sodium-dependent serotonin transporter	2
10585212	10.1021/jm990291q	Monoamine transporters; serotonin & dopamine	2

Data from ChEMBL 36 via Core Engine