Compound Detail

CHEMBL457415

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL457415
Phase	Preclinical
Structure Type	MOL
InChI Key	OXWLQFOLXMGQTM-CHKHYCHESA-N
Parent Compound	CHEMBL1186295
Active Moiety	CHEMBL1186295

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

415.3

MW (Da)

3.04

ALogP

HBA

HBD

38.8

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 8.46

IC50 1 meas. best 6.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL228	Ki	8.46	8.46	3.5	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	6.77	6.77	170.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	6.75	6.75	180.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	Ki	=	3.5	nM	8.46	Displacement of [3H]paroxetine from 5HTT	19053748
Sodium-dependent dopamine transporter	IC50	=	170.0	nM	6.77	Displacement of [3H]WIN-35428 from DAT	19053748
Sodium-dependent noradrenaline transporter	Ki	=	180.0	nM	6.75	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