Compound Detail

CHEMBL55957

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COc1ccccc1CNCCCCCCCNCCSSCCNCCCCCCCNCc1ccccc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL55957
Phase	Preclinical
Structure Type	MOL
InChI Key	DBNHOPBUNDBOKF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

619.0

MW (Da)

7.04

ALogP

HBA

HBD

66.6

PSA (Å²)

0.06

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.98

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adrenergic receptor alpha-2 CHEMBL2093864	IC50	5.98	5.98	1040.0	1
Unchecked CHEMBL612545	IC50	4.69	4.535	20600.0	2
Rattus norvegicus CHEMBL376	IC50	4.26	4.26	55200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adrenergic receptor alpha-2	IC50	=	1040.0	nM	5.98	Alpha-2 adrenergic receptor blocking activity by antagonism of clonidine induced...	2900899
Unchecked	IC50	=	20600.0	nM	4.69	Inhibition of epinephrine induced human blood platelet aggregation	2900899
Unchecked	IC50	=	41300.0	nM	4.38	Inhibition of ADP induced human blood platelet aggregation	2900899
Rattus norvegicus	IC50	=	55200.0	nM	4.26	Alpha-1-adrenoceptor blocking activity by antagonism of (-)-norepinephrine induc...	2900899

PubMed	DOI	Target Context	# Activities
2900899	10.1021/jm00117a030	Unchecked	2
2900899	10.1021/jm00117a030	Rattus norvegicus	1
2900899	10.1021/jm00117a030	Adrenergic receptor alpha-2	1
2900899	10.1021/jm00117a030	Adrenergic receptor alpha	1

Data from ChEMBL 36 via Core Engine