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

CHEMBL477444

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
O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL477444
Phase Preclinical
Structure Type MOL
InChI Key ZKIZBXWHVOAQQX-SDBHATRESA-N
7
Targets
13
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

353.8
MW (Da)
1.04
ALogP
8
HBA
3
HBD
105.3
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H20ClN5O3
MW 353.81
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.33

Activity Summary

Ki 12 meas. best 9.23
EC50 1 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 Ki 9.23 9.23 0.6 1
Adenosine receptor A1
CHEMBL318
 Ki 9.14 8.0975 0.7 4
Adenosine receptor A1
CHEMBL318
 EC50 7.58 7.58 26.0 1
Adenosine receptor A3
CHEMBL256
 Ki 6.42 6.155 376.0 2
Adenosine receptor A2a
CHEMBL251
 Ki 6.08 6.08 837.0 1
Adenosine A2 receptor
CHEMBL2094117
 Ki 5.73 5.73 1870.0 1
Adenosine receptor A2b
CHEMBL255
 Ki 5.49 5.49 3210.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 5.06 5.06 8750.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 0.59 nM 9.23 Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... 19317449
Adenosine receptor A1 Ki = 0.72 nM 9.14 Binding affinity against Adenosine A1 receptor using [3H]CHA in rat brain membra... 2909748
Adenosine receptor A1 Ki = 9.5 nM 8.02 Displacement of [3H]DPCPX from rat cortical membranes Adenosine A1 receptor 10212125
Adenosine receptor A1 Ki = 9.5 nM 8.02 Binding affinity against adenosine A1 receptor using [3H]DPCPX in rat cortical m... 9438026
Adenosine receptor A1 EC50 = 26.0 nM 7.58 Effective concentration for [35S]GTP-gamma-S, binding to adenosine A1 receptor i... 9438026
Adenosine receptor A1 Ki = 61.5 nM 7.21 Binding affinity against adenosine A1 receptor using [3H]DPCPX in rat cortical m... 9438026
Adenosine receptor A3 Ki = 376.0 nM 6.42 Displacement of [3H]HEMADO from human recombinant adenosine A3 receptor expresse... 19317449
Adenosine receptor A2a Ki = 837.0 nM 6.08 Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed... 19317449
Adenosine receptor A3 Ki = 1290.0 nM 5.89 Binding affinity at human Adenosine A3 receptor expressed in HEK 293 cells by [1... 10212125
Adenosine A2 receptor Ki = 1870.0 nM 5.73 Binding affinity against Adenosine A2 receptor using [3H]NECA with 50 nM CPA in ... 2909748
Adenosine receptor A2b Ki = 3210.0 nM 5.49 Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed... 19317449
Adenosine receptor A2a Ki = 8750.0 nM 5.06 Displacement of [3H]-CGS- 21980 from Adenosine A2A receptor of rat striatal memb... 10212125
Adenosine receptor A2a Ki = 8750.0 nM 5.06 Binding affinity against Adenosine A2A receptor using [3H]-CGS- 21680 as the rad... 9438026

Literature References

PubMed DOI Target Context # Activities
9438026 10.1021/jm970508l Adenosine receptor A1 4
19317449 10.1021/jm801456g Adenosine receptor A1 2
19317449 10.1021/jm801456g Adenosine receptor A3 2
10212125 10.1021/jm981090+ Adenosine receptor A1 1
10212125 10.1021/jm981090+ Adenosine receptor A2a 1
10212125 10.1021/jm981090+ Adenosine receptor A3 1
10212125 10.1021/jm981090+ Adenosine receptors; A1 & A3 1
9438026 10.1021/jm970508l Adenosine receptor A2a 1
2909748 10.1021/jm00121a002 Adenosine receptor A1 1
2909748 10.1021/jm00121a002 Adenosine A2 receptor 1
2909748 10.1021/jm00121a002 Adenosine receptors; A1 & A2 1
19317449 10.1021/jm801456g Adenosine receptor A2a 1
19317449 10.1021/jm801456g Adenosine receptor A2b 1
19317449 10.1021/jm801456g Unchecked 1
19317449 10.1021/jm801456g Adenosine receptors; A1 & A3 1

Data from ChEMBL 36 via Core Engine