Compound Detail

CHEMBL149437

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COc1ccccc1/C=C/CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL149437
Phase	Preclinical
Structure Type	MOL
InChI Key	CDUYEXOQKSPFJG-GQCTYLIASA-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 8.13

Ki 2 meas. best 8.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent dopamine transporter CHEMBL338	Ki	8.57	8.57	2.7	1
Sodium-dependent dopamine transporter CHEMBL338	IC50	8.13	8.13	7.4	1
Sodium-dependent serotonin transporter CHEMBL313	Ki	6.8	6.8	157.0	1
Sodium-dependent serotonin transporter CHEMBL313	IC50	6.3	6.3	499.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent dopamine transporter	Ki	=	2.69	nM	8.57	Binding affinity against dopamine transporter labelled with [125I]- RTI-55 in ra...	10585212
Sodium-dependent dopamine transporter	IC50	=	7.4	nM	8.13	Reuptake inhibition of [3H]-labeled dopamine (DA) in rat.	10585212
Sodium-dependent serotonin transporter	Ki	=	157.0	nM	6.8	Binding affinity against Serotonin transporter (SERT) labelled with [125I]RTI-55...	10585212
Sodium-dependent serotonin transporter	IC50	=	499.0	nM	6.3	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