Compound Detail

CHEMBL146370

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COc1cccc(/C=C/CN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL146370
Phase	Preclinical
Structure Type	MOL
InChI Key	KFSJDULVAZTEOX-HWKANZROSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

478.6

MW (Da)

5.41

ALogP

HBA

HBD

24.9

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.17

Ki 2 meas. best 8.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent dopamine transporter CHEMBL338	Ki	8.6	8.6	2.5	1
Sodium-dependent dopamine transporter CHEMBL338	IC50	8.17	8.17	6.7	1
Sodium-dependent serotonin transporter CHEMBL313	Ki	6.95	6.95	112.0	1
Sodium-dependent serotonin transporter CHEMBL313	IC50	6.33	6.33	473.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent dopamine transporter	Ki	=	2.5	nM	8.6	Binding affinity against dopamine transporter labelled with [125I]- RTI-55 in ra...	10585212
Sodium-dependent dopamine transporter	IC50	=	6.7	nM	8.17	Reuptake inhibition of [3H]-labeled dopamine (DA) in rat.	10585212
Sodium-dependent serotonin transporter	Ki	=	112.0	nM	6.95	Binding affinity against Serotonin transporter (SERT) labelled with [125I]RTI-55...	10585212
Sodium-dependent serotonin transporter	IC50	=	473.0	nM	6.33	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