Compound Detail

CHEMBL159325

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)Nc1cccc([N+](=O)[O-])c1)N2C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL159325
Phase	Preclinical
Structure Type	MOL
InChI Key	FFGDCGSTWMKRRN-CMAYJEJSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

363.4

MW (Da)

2.17

ALogP

HBA

HBD

111.0

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent dopamine transporter CHEMBL2986	IC50	7.43	7.43	37.0	1
Sodium-dependent dopamine transporter CHEMBL338	IC50	7.43	6.8867	37.0	3
Rattus norvegicus CHEMBL376	IC50	6.75	6.75	178.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent dopamine transporter	IC50	=	37.0	nM	7.43	Inhibition of [3H]cocaine binding to the dopamine transporter.	1552510
Sodium-dependent dopamine transporter	IC50	=	37.0	nM	7.43	In vitro inhibitory activity towards [3H]cocaine binding to rat striatal tissue	1995895
Sodium-dependent dopamine transporter	IC50	=	178.0	nM	6.75	Inhibition of [3H]dopamine uptake at dopamine transporter.	1552510
Rattus norvegicus	IC50	=	178.0	nM	6.75	Compound was evaluated in vitro, for the ability to inhibit [3H]- dopamine uptak...	1995895
Sodium-dependent dopamine transporter	IC50	=	330.0	nM	6.48	Inhibition of [3H]GBR-12935 binding to the dopamine transporter.	1552510

PubMed	DOI	Target Context	# Activities
1552510	10.1021/jm00084a001	Sodium-dependent dopamine transporter	3
1995895	10.1021/jm00106a035	Sodium-dependent dopamine transporter	1
1995895	10.1021/jm00106a035	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine