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Compound Detail

CHEMBL2326828

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COc1ccc(/C=N/Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2326828
Phase Preclinical
Structure Type MOL
InChI Key UKEASMXMANFUQZ-DXALFEDPSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

415.4
MW (Da)
-0.53
ALogP
12
HBA
5
HBD
173.2
PSA (Ų)
0.26
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21N7O5
MW 415.41
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.07

Activity Summary

Ki 5 meas. best 7.92
EC50 3 meas. best 8.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine A2 receptor
CHEMBL2094257
 EC50 8.76 8.76 1.7 1
Adenosine receptor A2a
CHEMBL302
 Ki 7.92 7.92 12.0 1
Adenosine receptor A1
CHEMBL318
 Ki 7.18 7.18 65.7 1
Adenosine receptor A3
CHEMBL256
 Ki 6.95 6.95 112.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 6.16 6.16 687.0 1
Adenosine receptor A1
CHEMBL226
 Ki 6.14 6.14 723.0 1
Adenosine receptor A2a
CHEMBL251
 EC50 5.87 5.87 1360.0 1
Adenosine receptor A1
CHEMBL2304404
 EC50 4.64 4.64 22908.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine A2 receptor EC50 = 1.738 nM 8.76 Tested for adenosine A2 receptor agonistic activity by determining coronary vaso... 1469688
Adenosine receptor A2a Ki = 12.0 nM 7.92 Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal m... 23245803
Adenosine receptor A1 Ki = 65.7 nM 7.18 Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membra... 23245803
Adenosine receptor A3 Ki = 112.0 nM 6.95 Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed ... 23245803
Adenosine receptor A2a Ki = 687.0 nM 6.16 Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expre... 23245803
Adenosine receptor A1 Ki = 723.0 nM 6.14 Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... 23245803
Adenosine receptor A2a EC50 = 1360.0 nM 5.87 Agonist activity at human recombinant adenosine A2A receptor expressed in CHO ce... 23245803
Adenosine receptor A1 EC50 = 22908.68 nM 4.64 Tested for adenosine A1 receptor agonistic activity by determining concentration... 1469688

Literature References

PubMed DOI Target Context # Activities
23245803 10.1016/j.bmc.2012.11.021 Adenosine receptor A2a 3
23245803 10.1016/j.bmc.2012.11.021 Adenosine receptor A2b 2
23245803 10.1016/j.bmc.2012.11.021 Unchecked 2
23245803 10.1016/j.bmc.2012.11.021 Adenosine receptor A1 2
1469688 10.1021/jm00102a008 Adenosine receptor A1 1
1469688 10.1021/jm00102a008 Adenosine A2 receptor 1
1469688 10.1021/jm00102a008 Adenosine receptors; A1 & A2 1
23245803 10.1016/j.bmc.2012.11.021 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine