Compound Detail

CHEMBL51154

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C=C(C)c1ccc([C@H]2C[C@H]3CCC(N3)C2C(=O)OC)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL51154
Phase	Preclinical
Structure Type	MOL
InChI Key	FIISMIHWBCMEDD-NUWOQIAWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

285.4

MW (Da)

3.12

ALogP

HBA

HBD

38.3

PSA (Å²)

0.87

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.22

Ki 2 meas. best 10.26

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL313	Ki	10.26	10.26	0.1	1
Sodium-dependent serotonin transporter CHEMBL313	IC50	9.22	9.22	0.6	1
Sodium-dependent dopamine transporter CHEMBL338	IC50	7.64	7.64	23.0	1
Norepinephrine transporter CHEMBL304	Ki	7.06	7.06	87.0	1
Norepinephrine transporter CHEMBL304	IC50	6.84	6.84	144.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	Ki	=	0.055	nM	10.26	Inhibition of [3H]paroxetine binding at serotonin transporter was determined	12723940
Sodium-dependent serotonin transporter	IC50	=	0.6	nM	9.22	Inhibition of [3H]paroxetine binding at serotonin transporter was determined	12723940
Sodium-dependent dopamine transporter	IC50	=	23.0	nM	7.64	Inhibition of [3H]WIN-35428 binding at dopamine transporter was determined	12723940
Norepinephrine transporter	Ki	=	87.0	nM	7.06	Affinity for norepinephrine transporter determined by [3H]nisoxetine displacemen...	12723940
Norepinephrine transporter	IC50	=	144.0	nM	6.84	Inhibition of [3H]nisoxetine binding at norepinephrine transporter	12723940

PubMed	DOI	Target Context	# Activities
12723940	10.1021/jm030092d	Sodium-dependent serotonin transporter	2
12723940	10.1021/jm030092d	Norepinephrine transporter	2
12723940	10.1021/jm030092d	Sodium-dependent dopamine transporter	1

Data from ChEMBL 36 via Core Engine