Compound Detail

CHEMBL349665

Enter ChEMBL ID:

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

COc1ccc(S(=O)(=O)N2CCC[C@@H]3CN4CCc5ccccc5[C@@H]4C[C@@H]32)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL349665
Phase	Preclinical
Structure Type	MOL
InChI Key	VDCXQFDPOQOGSA-LEOXJPRUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

412.6

MW (Da)

3.47

ALogP

HBA

HBD

49.9

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 9.34

Kd 1 meas. best 8.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adrenergic receptor alpha-2 CHEMBL2093864	Ki	9.34	9.34	0.5	1
Cavia porcellus CHEMBL369	Kd	8.8	8.8	1.6	1
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	5.31	5.31	4897.8	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adrenergic receptor alpha-2	Ki	=	0.4571	nM	9.34	Binding affinity to alpha-2 adrenergic receptor determined by measurement of [3H...	1671705
Cavia porcellus	Kd	=	1.585	nM	8.8	In vitro reversal of inhibitory effect of UK - 14304 on the contractile response...	1671705
Adrenergic receptor alpha-1	Ki	=	4897.79	nM	5.31	Binding affinity to alpha-1 adrenergic receptor determined by measurement of [3H...	1671705

PubMed	DOI	Target Context	# Activities
1671705	10.1021/jm00106a036	Adrenergic receptor alpha-2	3
1671705	10.1021/jm00106a036	Adrenergic receptor alpha-1	1
1671705	10.1021/jm00106a036	Cavia porcellus	1
1671705	10.1021/jm00106a036	Adrenergic receptor alpha	1

Data from ChEMBL 36 via Core Engine