Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL414157

TONAPOFYLLINE
🧪 Phase III
Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
🧪 Phase III
CCCn1c(=O)c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc2n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL414157
Name TONAPOFYLLINE
Phase Phase III
Structure Type MOL
InChI Key ZWTVVWUOTJRXKM-UHFFFAOYSA-N

Known Names

BG-9928 BG9928 Tonapofilina Tonapofylline
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
10
Publications
4
Known Names
4
Indications
1
Mechanisms

Molecular Properties

416.5
MW (Da)
3.16
ALogP
6
HBA
2
HBD
110.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product
USAN Stem -fylline
USAN Year 2009

Extended Properties

Molecular Formula C22H32N4O4
MW 416.52
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.11

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Adenosine A1 receptor antagonist ANTAGONIST Adenosine receptor A1 ✓ ✓

Indications

Heart Failure Heart Failure Renal Insufficiency Liver Diseases

Activity Summary

Ki 10 meas. best 9.0
Kd 1 meas. best 9.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Kd 9.8 9.8 0.2 1
Adenosine receptor A1
CHEMBL318
 Ki 9.0 8.945 1.0 2
Adenosine receptor A1
CHEMBL226
 Ki 8.15 8.14 7.0 2
Adenosine receptor A2b
CHEMBL255
 Ki 7.05 7.05 90.0 2
Adenosine receptor A2a
CHEMBL302
 Ki 5.61 5.61 2440.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 5.19 5.19 6400.0 2
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 A1 Kd = 0.1585 nM 9.8 Intrinsic activity at adenosine A1 receptor assessed as blockade of CPA in isola... 17125265
Adenosine receptor A1 Ki = 1.0 nM 9.0 Displacement of [3H]DPCPX from adenosine A1 receptor in rat cerebral cortex 17125265
Adenosine receptor A1 Ki = 1.3 nM 8.89 Binding affinity to rat adenosine A1 receptor 20188574
Adenosine receptor A1 Ki = 7.0 nM 8.15 Displacement of [125I]ABA from human adenosine A1 receptor 17125265
Adenosine receptor A1 Ki = 7.4 nM 8.13 Binding affinity to human adenosine A1 receptor 20188574
Adenosine receptor A2b Ki = 90.0 nM 7.05 Displacement of [125I]3-(4-aminobenzyl)-8-phenyloxyacetate-1-propyl-xanthine fro... 17125265
Adenosine receptor A2b Ki = 90.0 nM 7.05 Binding affinity to human adenosine A2B receptor 20188574
Adenosine receptor A2a Ki = 2440.0 nM 5.61 Binding affinity to rat adenosine A2A receptor 20188574
Adenosine receptor A2a Ki = 6400.0 nM 5.19 Displacement of [125I]ZM-241385 from human adenosine A2A receptor 17125265
Adenosine receptor A2a Ki = 6410.0 nM 5.19 Binding affinity to human adenosine A2A receptor 20188574
Adenosine receptor A3 Ki = 10000.0 nM 5.0 Binding affinity to human adenosine A3 receptor 20188574

Literature References

PubMed DOI Target Context # Activities
17125265 10.1021/jm060539t Adenosine receptor A1 3
20188574 10.1016/j.bmc.2010.01.072 Adenosine receptor A2a 2
20188574 10.1016/j.bmc.2010.01.072 Adenosine receptor A1 2
17125265 10.1021/jm060539t Adenosine receptor A2a 1
17125265 10.1021/jm060539t Adenosine receptor A2b 1
17125265 10.1021/jm060539t Adenosine receptor A3 1
17125265 10.1021/jm060539t Adenosine receptors; A1 & A2a 1
17125265 10.1021/jm060539t Adenosine receptors; A1 & A2b 1
20188574 10.1016/j.bmc.2010.01.072 Adenosine receptor A3 1
20188574 10.1016/j.bmc.2010.01.072 Adenosine receptor A2b 1

Data from ChEMBL 36 via Core Engine