Compound Detail

CHEMBL146478

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COc1ccc(/C=C/CN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL146478
Phase	Preclinical
Structure Type	MOL
InChI Key	IMFCLGVHCSVYJJ-CMDGGOBGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

442.6

MW (Da)

5.13

ALogP

HBA

HBD

24.9

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.43

Ki 2 meas. best 7.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent dopamine transporter CHEMBL338	Ki	7.54	7.54	28.7	1
Sodium-dependent dopamine transporter CHEMBL338	IC50	7.43	7.43	37.0	1
Sodium-dependent serotonin transporter CHEMBL313	Ki	6.15	6.15	701.0	1
Sodium-dependent serotonin transporter CHEMBL313	IC50	5.72	5.72	1920.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent dopamine transporter	Ki	=	28.7	nM	7.54	Binding affinity against dopamine transporter labelled with [125I]- RTI-55 in ra...	10585212
Sodium-dependent dopamine transporter	IC50	=	37.0	nM	7.43	Reuptake inhibition of [3H]-labeled dopamine (DA) in rat.	10585212
Sodium-dependent serotonin transporter	Ki	=	701.0	nM	6.15	Binding affinity against Serotonin transporter (SERT) labelled with [125I]RTI-55...	10585212
Sodium-dependent serotonin transporter	IC50	=	1920.0	nM	5.72	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