Compound Detail

CHEMBL299595

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CN([C@H]1CCN2CCc3c(oc4ccccc34)[C@H]2C1)S(=O)(=O)CCO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL299595
Phase	Preclinical
Structure Type	MOL
InChI Key	KPPZSBMFUSDGBU-XJKSGUPXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

364.5

MW (Da)

1.75

ALogP

HBA

HBD

74.0

PSA (Å²)

0.89

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.0

Kd 2 meas. best 7.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rattus norvegicus CHEMBL376	Kd	7.4	6.5	39.8	2
Alpha-2A adrenergic receptor CHEMBL4744	Ki	7.0	7.0	100.0	1
Adrenergic receptor alpha-2 CHEMBL2093864	Ki	6.72	6.72	190.0	1
Alpha-1A adrenergic receptor CHEMBL4892	Ki	5.1	5.1	8000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rattus norvegicus	Kd	=	39.81	nM	7.4	Tested for antagonism of clonidine in the field-stimulated rat vas deferens.	2999400
Alpha-2A adrenergic receptor	Ki	=	100.0	nM	7.0	Evaluated for its ability to displace [3H]clonidine from alpha-2 adrenergic rece...	2999400
Adrenergic receptor alpha-2	Ki	=	190.0	nM	6.72	Evaluated for its ability to displace [3H]rauwolscine from alpha-2 adrenergic re...	2999400
Rattus norvegicus	Kd	=	2511.89	nM	5.6	Tested for antagonism of methoxamine in the field-stimulated rat vas deferens.	2999400
Alpha-1A adrenergic receptor	Ki	=	8000.0	nM	5.1	Evaluated for its ability to displace [3H]prazosin from alpha-1-Adrenoceptor of ...	2999400

PubMed	DOI	Target Context	# Activities
2999400	10.1021/jm00150a002	Rattus norvegicus	3
2999400	10.1021/jm00150a002	Unchecked	2
2999400	10.1021/jm00150a002	Alpha-2A adrenergic receptor	1
2999400	10.1021/jm00150a002	Adrenergic receptor alpha-2	1
2999400	10.1021/jm00150a002	Alpha-1A adrenergic receptor	1

Data from ChEMBL 36 via Core Engine