Compound Detail

CHEMBL62833

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COc1ccc2c(c1)CCN1C[C@@H]3CCCN(S(C)(=O)=O)[C@H]3C[C@H]21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL62833
Phase	Preclinical
Structure Type	MOL
InChI Key	JKDBLHWERQWYKF-JCGIZDLHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

350.5

MW (Da)

2.04

ALogP

HBA

HBD

49.9

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 2 meas. best 6.5

Ki 1 meas. best 6.32

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adrenergic receptor alpha-2 CHEMBL2095158	Kd	6.5	6.5	316.2	1
Adrenergic receptor alpha-2 CHEMBL2093864	Ki	6.32	6.32	478.6	1
Oryctolagus cuniculus CHEMBL374	Kd	5.0	5.0	10000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adrenergic receptor alpha-2	Kd	=	316.23	nM	6.5	Ability to reverse inhibitory effects of UK-14304 on the contraction of guinea p...	2570150
Adrenergic receptor alpha-2	Ki	=	478.63	nM	6.32	Binding affinity against alpha-2 adrenergic receptor in rat cerebral cortical me...	2570150
Oryctolagus cuniculus	Kd	=	10000.0	nM	5.0	Inhibition of phenylephrine-induced contraction of the rabbit aorta as a measure...	2570150

PubMed	DOI	Target Context	# Activities
2570150	10.1021/jm00129a002	Adrenergic receptor alpha-2	2
2570150	10.1021/jm00129a002	Unchecked	2
2570150	10.1021/jm00129a002	Rattus norvegicus	2
2570150	10.1021/jm00129a002	Adrenergic receptor alpha-1	1
2570150	10.1021/jm00129a002	Oryctolagus cuniculus	1

Data from ChEMBL 36 via Core Engine