Compound Detail

CHEMBL515988

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COc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OC(C)C)N3C)cc1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL515988
Phase	Preclinical
Structure Type	MOL
InChI Key	CACJRDOFRVCXPK-WIOPOQQRSA-N
Parent Compound	CHEMBL1187708
Active Moiety	CHEMBL1187708

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

317.4

MW (Da)

3.21

ALogP

HBA

HBD

38.8

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 6.87

IC50 1 meas. best 7.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent dopamine transporter CHEMBL238	IC50	7.85	7.85	14.0	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	6.87	6.87	135.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	5.7	5.7	2010.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent dopamine transporter	IC50	=	14.0	nM	7.85	Displacement of [3H]WIN-35428 from DAT	19053748
Sodium-dependent serotonin transporter	Ki	=	135.0	nM	6.87	Displacement of [3H]paroxetine from 5HTT	19053748
Sodium-dependent noradrenaline transporter	Ki	=	2010.0	nM	5.7	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