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Compound Detail

CHEMBL317052

REGADENOSON ANHYDROUS
💊 Approved Drug
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💊 Approved Drug
CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL317052
Name REGADENOSON ANHYDROUS
Phase Approved
Structure Type MOL
InChI Key LZPZPHGJDAGEJZ-AKAIJSEGSA-N
Therapeutic ✓ Yes

Known Names

Regadenoson anhydrous
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
1
Known Names
4
Indications

Molecular Properties

390.4
MW (Da)
-2.43
ALogP
12
HBA
5
HBD
186.5
PSA (Ų)
0.32
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 2008
Availability Prescription
Chirality Single Enantiomer

Routes of Administration

Parenteral

Flags

Natural Product
USAN Stem -denoson
USAN Year 2004

Extended Properties

Molecular Formula C15H18N8O5
MW 390.36
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.15

Indications

Coronary Disease Anemia, Sickle Cell Retinal Artery Occlusion Myocardial Ischemia

Activity Summary

Ki 10 meas. best 6.54
EC50 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 Ki 6.54 6.42 290.0 5
Adenosine receptor A2a
CHEMBL302
 Ki 6.54 6.54 290.0 1
Adenosine receptor A1
CHEMBL226
 Ki 5.42 5.42 3770.0 1
Adenosine receptor A2b
CHEMBL255
 EC50 5.0 5.0 10000.0 1
Adenosine receptor A3
CHEMBL256
 Ki 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 290.0 nM 6.54 Receptor binding affinity for the adenosine A2A receptor was determined using [3... 12270178
Adenosine receptor A2a Ki = 290.0 nM 6.54 Binding affinity to A2A adenosine receptor 22104008
Adenosine receptor A2a Ki = 290.0 nM 6.54 Binding affinity to human recombinant adenosine receptor A2a 24164628
Adenosine receptor A2a Ki = 290.0 nM 6.54 Binding affinity to human adenosine A2A receptor 25780876
Adenosine receptor A2a Ki = 297.0 nM 6.53 Displacement of [3H]CGS-21680 from recombinant human adenosine A2a receptor expr... 15341491
Adenosine receptor A2a Ki = 1120.0 nM 5.95 Receptor binding affinity for the adenosine A2A receptor were determined using [... 12270178
Adenosine receptor A1 Ki = 3770.0 nM 5.42 Binding affinity to human recombinant adenosine A1 receptor 24164628
Adenosine receptor A2b EC50 = 10000.0 nM 5.0 Agonist activity at human recombinant adenosine receptor A2b by cAMP assay 24164628
Adenosine receptor A3 Ki = 10000.0 nM 5.0 Binding affinity to human recombinant adenosine A3 receptor 24164628

Literature References

PubMed DOI Target Context # Activities
12270178 10.1016/s0960-894x(02)00609-1 Adenosine receptor A2a 3
24164628 10.1021/jm4011669 Unchecked 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
37468498 10.1038/s41467-023-40064-9 Adenosine receptor A3 2
37468498 10.1038/s41467-023-40064-9 Thromboxane A2 receptor 2
37468498 10.1038/s41467-023-40064-9 Prostaglandin G/H synthase 1 2
26948801 10.1016/j.drudis.2016.02.015 Homo sapiens 2
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M1 2
24164628 10.1021/jm4011669 Adenosine receptor A3 1
25780876 10.1021/acs.jmedchem.5b00215 Adenosine receptor A2a 1
24164628 10.1021/jm4011669 Adenosine receptor A2b 1
- 10.1101/2020.04.21.054387 SARS-CoV-2 1
31255928 10.1016/j.ejmech.2019.06.050 Adenosine receptor A2a 1
22104008 10.1021/jm201461q Adenosine receptor A2a 1
15341491 10.1021/jm049682h Adenosine receptor A2a 1
15341491 10.1021/jm049682h Adenosine receptor A3 1
12270178 10.1016/s0960-894x(02)00609-1 Adenosine receptor A1 1

Data from ChEMBL 36 via Core Engine