Compound Detail

CHEMBL60609

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COC(=O)C1C(c2ccc([N+](=O)[O-])cc2)CC2CCC1N2C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL60609
Phase	Preclinical
Structure Type	MOL
InChI Key	JWBRJGZNZCKAEB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

304.4

MW (Da)

2.33

ALogP

HBA

HBD

72.7

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
GABA-A receptor; anion channel CHEMBL1907607	IC50	8.0	8.0	10.0	1
Sodium-dependent dopamine transporter CHEMBL2986	IC50	6.86	6.765	137.0	2
Bos taurus CHEMBL613489	IC50	6.21	6.125	616.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
GABA-A receptor; anion channel	IC50	=	10.0	nM	8.0	Binding affinity towards benzodiazepine receptor inverse agonist site by the dis...	8411009
Sodium-dependent dopamine transporter	IC50	=	137.0	nM	6.86	Competitive inhibition against [3H]cocaine binding to cocaine receptor in bovine...	2362282
Sodium-dependent dopamine transporter	IC50	=	213.0	nM	6.67	Competitive inhibition against [3H]cocaine binding to cocaine receptor in bovine...	2362282
Bos taurus	IC50	=	616.0	nM	6.21	Competitive inhibition against [3H]dopamine uptake in bovine striatal tissue	2362282
Bos taurus	IC50	=	903.0	nM	6.04	Competitive inhibition against [3H]dopamine uptake in bovine striatal tissue	2362282

PubMed	DOI	Target Context	# Activities
9526561	10.1021/jm970025h	Sodium-dependent dopamine transporter	5
2362282	10.1021/jm00169a036	Sodium-dependent dopamine transporter	2
2362282	10.1021/jm00169a036	Bos taurus	2
8411009	10.1021/jm00072a012	GABA-A receptor; anion channel	1

Data from ChEMBL 36 via Core Engine