Compound Detail

CHEMBL458072

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COC(=O)[C@H]1[C@@H](c2ccc(OC)c(F)c2)C[C@H]2CC[C@H]1N2C.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL458072
Phase	Preclinical
Structure Type	MOL
InChI Key	UWVXBFZXNOPEDU-CHKHYCHESA-N
Parent Compound	CHEMBL1186316
Active Moiety	CHEMBL1186316

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

307.4

MW (Da)

2.57

ALogP

HBA

HBD

38.8

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 8.32

IC50 1 meas. best 7.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL228	Ki	8.32	8.32	4.8	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	7.8	7.8	16.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	6.57	6.57	270.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	Ki	=	4.8	nM	8.32	Displacement of [3H]paroxetine from 5HTT	19053748
Sodium-dependent dopamine transporter	IC50	=	16.0	nM	7.8	Displacement of [3H]WIN-35428 from DAT	19053748
Sodium-dependent noradrenaline transporter	Ki	=	270.0	nM	6.57	Displacement of [3H]nisoxetine from NET	19053748

PubMed	DOI	Target Context	# Activities
19053748	10.1021/jm801162z	Unchecked	2
19053748	10.1021/jm801162z	Sodium-dependent dopamine transporter	1
19053748	10.1021/jm801162z	Sodium-dependent serotonin transporter	1
19053748	10.1021/jm801162z	Sodium-dependent noradrenaline transporter	1

Data from ChEMBL 36 via Core Engine