Compound Detail

CHEMBL147933

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Oc1cccc(/C=C/CN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL147933
Phase	Preclinical
Structure Type	MOL
InChI Key	QKTJWQWKIRTLHI-DUXPYHPUSA-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 8.01

Ki 2 meas. best 8.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent dopamine transporter CHEMBL338	Ki	8.38	8.38	4.2	1
Sodium-dependent dopamine transporter CHEMBL338	IC50	8.01	8.01	9.7	1
Sodium-dependent serotonin transporter CHEMBL313	Ki	7.33	7.33	47.0	1
Sodium-dependent serotonin transporter CHEMBL313	IC50	6.65	6.65	226.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent dopamine transporter	Ki	=	4.2	nM	8.38	Binding affinity against dopamine transporter labelled with [125I]- RTI-55 in ra...	10585212
Sodium-dependent dopamine transporter	IC50	=	9.7	nM	8.01	Reuptake inhibition of [3H]-labeled dopamine (DA) in rat.	10585212
Sodium-dependent serotonin transporter	Ki	=	47.0	nM	7.33	Binding affinity against Serotonin transporter (SERT) labelled with [125I]RTI-55...	10585212
Sodium-dependent serotonin transporter	IC50	=	226.0	nM	6.65	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