Compound Detail

CHEMBL545080

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COC(=O)CC1C(Cc2ccccc2)CC2CCC1N2C.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL545080
Phase	Preclinical
Structure Type	MOL
InChI Key	UHRGAWNJLWYFLS-UHFFFAOYSA-N
Parent Compound	CHEMBL136499
Active Moiety	CHEMBL136499

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

287.4

MW (Da)

2.89

ALogP

HBA

HBD

29.5

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.68

Ki 2 meas. best 7.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent dopamine transporter CHEMBL338	Ki	7.22	7.095	60.0	2
Rattus norvegicus CHEMBL376	IC50	6.68	6.51	208.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent dopamine transporter	Ki	=	60.0	nM	7.22	Displacement of [3H]WIN-35428 from dopamine transporter in rat caudate putamen t...	9435910
Sodium-dependent dopamine transporter	Ki	=	108.0	nM	6.97	Displacement of [3H]WIN-35428 from dopamine transporter in rat caudate putamen t...	9435910
Rattus norvegicus	IC50	=	208.0	nM	6.68	Compound was evaluated for its ability to inhibit uptake of [3H]-dopamine into r...	9435910
Rattus norvegicus	IC50	=	457.0	nM	6.34	Compound was evaluated for its ability to inhibit uptake of [3H]-dopamine into r...	9435910

PubMed	DOI	Target Context	# Activities
9435910	10.1021/jm970549h	Sodium-dependent dopamine transporter	2
9435910	10.1021/jm970549h	Rattus norvegicus	2

Data from ChEMBL 36 via Core Engine