Compound Detail

CHEMBL4470730

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COC(=O)c1ncn([C@H]2[C@H](O)[C@H](O)[C@]3(CO)C[C@H]23)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4470730
Phase	Preclinical
Structure Type	MOL
InChI Key	BTUSKDGBTDGYET-VGVCMWPDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

269.3

MW (Da)

-1.66

ALogP

HBA

HBD

117.7

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 5.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-3 adrenergic receptor CHEMBL246	Ki	5.85	5.85	1420.0	1
Sigma intracellular receptor 2 CHEMBL4105907	Ki	5.76	5.76	1720.0	1
Adenosine receptor A1 CHEMBL3688	Ki	5.52	5.52	2990.0	1
Histamine H3 receptor CHEMBL264	Ki	5.34	5.34	4520.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-3 adrenergic receptor	Ki	=	1420.0	nM	5.85	Inhibition of beta-3 adrenergic receptor (unknown origin)	30605331
Sigma intracellular receptor 2	Ki	=	1720.0	nM	5.76	Inhibition of sigma receptor 2 (unknown origin)	30605331
Adenosine receptor A1	Ki	=	2990.0	nM	5.52	Displacement of [3H]N6-R-phenylisopropyladenosine from mouse A1A adenosine recep...	30605331
Histamine H3 receptor	Ki	=	4520.0	nM	5.34	Inhibition of histamine H3 receptor (unknown origin)	30605331

PubMed	DOI	Target Context	# Activities
30605331	10.1021/acs.jmedchem.8b01662	Adenosine receptor A1	2
30605331	10.1021/acs.jmedchem.8b01662	Adenosine receptor A3	2
30605331	10.1021/acs.jmedchem.8b01662	Adenosine receptor A2a	1
30605331	10.1021/acs.jmedchem.8b01662	Sigma intracellular receptor 2	1
30605331	10.1021/acs.jmedchem.8b01662	Histamine H3 receptor	1
30605331	10.1021/acs.jmedchem.8b01662	Beta-3 adrenergic receptor	1

Data from ChEMBL 36 via Core Engine