Compound Detail

CHEMBL123349

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CN1CCc2cccc(Cl)c2CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL123349
Phase	Preclinical
Structure Type	MOL
InChI Key	RSRUDTPYRBLHEO-UHFFFAOYSA-N

SK&F-86466 SK-86466

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

195.7

MW (Da)

2.37

ALogP

HBA

HBD

3.2

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

Ki 9 meas. best 8.1

IC50 2 meas. best 5.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adrenergic receptor alpha-2 CHEMBL2093864	Ki	8.1	8.1	7.9	1
Alpha-2A adrenergic receptor CHEMBL1867	Ki	8.03	8.03	9.4	1
Alpha-2B adrenergic receptor CHEMBL1942	Ki	7.8	7.8	16.0	1
Adrenergic receptor alpha-2 CHEMBL2095158	Ki	7.78	7.78	16.7	1
Alpha-2C adrenergic receptor CHEMBL1916	Ki	7.7	7.7	20.0	1
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	7.0	7.0	100.0	1
Alpha-1D adrenergic receptor CHEMBL223	Ki	6.9	6.9	126.0	1
Alpha-1A adrenergic receptor CHEMBL229	Ki	6.35	6.35	449.0	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	6.31	6.31	485.0	1
Plasmodium falciparum CHEMBL364	IC50	5.0	5.0	10000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adrenergic receptor alpha-2	Ki	=	7.943	nM	8.1	Binding affinity against alpha-2 adrenergic receptor in rat cerebral cortical me...	2153822
Alpha-2A adrenergic receptor	Ki	=	9.4	nM	8.03	Inhibition of [3H]rauwolscine binding to CHO cells expressing the human Alpha-2A...	7562902
Alpha-2B adrenergic receptor	Ki	=	16.0	nM	7.8	Inhibition of [3H]rauwolscine binding to CHO cells expressing the human Alpha-2B...	7562902
Adrenergic receptor alpha-2	Ki	=	16.7	nM	7.78	Binding affinity against alpha-2-adrenergic receptor using 10 nM [3H]yohimbine i...	6330361
Alpha-2C adrenergic receptor	Ki	=	20.0	nM	7.7	Inhibition of [3H]rauwolscine to CHO cells expressing the human Alpha-2C adrener...	7562902
5-hydroxytryptamine receptor 1A	Ki	=	100.0	nM	7.0	Binding affinity against 5-hydroxytryptamine 1A receptor in rat cerebral cortica...	2153822
Alpha-1D adrenergic receptor	Ki	=	126.0	nM	6.9	Inhibition of [3H]prazosin binding to human Alpha-1D adrenergic receptor express...	7562902
Alpha-1A adrenergic receptor	Ki	=	449.0	nM	6.35	Inhibition of [3H]prazosin binding to human Alpha-1A adrenergic receptor express...	7562902
Alpha-1B adrenergic receptor	Ki	=	485.0	nM	6.31	Inhibition of [3H]prazosin binding to human Alpha-1B adrenergic receptor express...	7562902
Plasmodium falciparum	IC50	=	10000.0	nM	5.0	Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g...	19734910
Plasmodium falciparum	IC50	=	10000.0	nM	5.0	Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr...	19734910

PubMed	DOI	Target Context	# Activities
6330361	10.1021/jm00373a018	Adrenergic receptor alpha-2	2
19734910	10.1038/nchembio.215	Plasmodium falciparum	2
7562902	10.1021/jm00019a001	Alpha-1A adrenergic receptor	1
7562902	10.1021/jm00019a001	Alpha-1B adrenergic receptor	1
7562902	10.1021/jm00019a001	Alpha-1D adrenergic receptor	1
7562902	10.1021/jm00019a001	Alpha-2A adrenergic receptor	1
7562902	10.1021/jm00019a001	Alpha-2B adrenergic receptor	1
7562902	10.1021/jm00019a001	Alpha-2C adrenergic receptor	1
7562902	10.1021/jm00019a001	Oryctolagus cuniculus	1
7562902	10.1021/jm00019a001	Canis familiaris	1
7562902	10.1021/jm00019a001	Cavia porcellus	1
2153822	10.1021/jm00164a026	Adrenergic receptor alpha-2	1
2153822	10.1021/jm00164a026	5-hydroxytryptamine receptor 1A	1

Data from ChEMBL 36 via Core Engine