Compound Detail

CHEMBL390742

TROPARIL

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COC(=O)[C@H]1[C@@H](c2ccccc2)C[C@@H]2CC[C@H]1N2C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL390742
Name	TROPARIL
Phase	Preclinical
Structure Type	MOL
InChI Key	OMBOXYLBBHNWHL-YJNKXOJESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

259.4

MW (Da)

2.43

ALogP

HBA

HBD

29.5

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.48

IC50 1 meas. best 7.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent dopamine transporter CHEMBL338	IC50	7.64	7.64	23.0	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	7.48	7.48	33.1	1
Norepinephrine transporter CHEMBL304	Ki	6.04	6.04	920.0	1
Sodium-dependent serotonin transporter CHEMBL313	Ki	5.72	5.72	1900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent dopamine transporter	IC50	=	23.0	nM	7.64	Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain	17602602
Sodium-dependent dopamine transporter	Ki	=	33.11	nM	7.48	Displacement of [3H]WIN35428 from human cloned DAT receptor expressed in human H...	22300887
Norepinephrine transporter	Ki	=	920.0	nM	6.04	Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat brain	17602602
Sodium-dependent serotonin transporter	Ki	=	1900.0	nM	5.72	Displacement of [3H]paroxetine from SERT in Sprague-Dawley rat brain	17602602

PubMed	DOI	Target Context	# Activities
17602602	10.1021/jm0703035	Sodium-dependent dopamine transporter	1
17602602	10.1021/jm0703035	Sodium-dependent serotonin transporter	1
17602602	10.1021/jm0703035	Norepinephrine transporter	1
22300887	10.1016/j.bmc.2012.01.014	Sodium-dependent dopamine transporter	1

Data from ChEMBL 36 via Core Engine