Compound Detail

CHEMBL2087646

Enter ChEMBL ID:

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

NCCSc1nc2ccccc2o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2087646
Phase	Preclinical
Structure Type	MOL
InChI Key	LIZDKHZOMRDDRY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

194.3

MW (Da)

1.88

ALogP

HBA

HBD

52.0

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 6.19

EC50 1 meas. best 5.5

IC50 1 meas. best 2.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-2C adrenergic receptor CHEMBL1916	Ki	6.19	6.19	645.6	1
Alpha-2C adrenergic receptor CHEMBL1916	EC50	5.5	5.5	3162.3	1
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 CHEMBL6036	Ki	2.77	2.77	1700000.0	1
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 CHEMBL6036	IC50	2.57	2.57	2700000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-2C adrenergic receptor	Ki	=	645.65	nM	6.19	Displacement of [3H]-UK14304 from recombinant human alpha2c adrenergic receptor ...	25648685
Alpha-2C adrenergic receptor	EC50	=	3162.28	nM	5.5	Agonist activity at recombinant human alpha2c adrenergic receptor expressed in C...	25648685
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1	Ki	=	1700000.0	nM	2.77	Competitive inhibition of human recombinant His6-tagged DDAH1 expressed in Esche...	22921743
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1	IC50	=	2700000.0	nM	2.57	Inhibition of human recombinant His6-tagged DDAH1 expressed in Escherichia coli ...	22921743

PubMed	DOI	Target Context	# Activities
22921743	10.1016/j.bmc.2012.07.022	N(G),N(G)-dimethylarginine dimethylaminohydrolase 1	5
25648685	10.1016/j.bmc.2015.01.013	Alpha-2C adrenergic receptor	4
22921743	10.1016/j.bmc.2012.07.022	Unchecked	1

Data from ChEMBL 36 via Core Engine