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Compound Detail

CHEMBL263643

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CCSC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL263643
Phase Preclinical
Structure Type MOL
InChI Key BPIKXQYCIFKGEK-LSCFUAHRSA-N
4
Targets
9
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
1.55
ALogP
9
HBA
3
HBD
105.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H25N5O3S
MW 379.49
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.11

Activity Summary

Ki 7 meas. best 7.35
EC50 1 meas. best 6.9
IC50 1 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 IC50 7.68 7.68 21.0 1
Adenosine receptor A1
CHEMBL318
 Ki 7.35 7.1967 45.0 3
Adenosine receptor A3
CHEMBL256
 Ki 7.05 7.05 90.0 1
Adenosine receptor A1
CHEMBL318
 EC50 6.9 6.9 127.0 1
Adenosine receptor A1
CHEMBL226
 Ki 6.76 6.76 173.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 4.72 4.72 19000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 IC50 = 21.0 nM 7.68 Agonist activity at adenosine A1 receptor assessed as inhibition of isoprotereno... 18042389
Adenosine receptor A1 Ki = 45.0 nM 7.35 Binding affinity against adenosine A1 receptor using [3H]DPCPX in rat cortical m... 9438026
Adenosine receptor A1 Ki = 45.0 nM 7.35 Displacement of [3H]DPCPX from rat cortical membranes Adenosine A1 receptor 10212125
Adenosine receptor A3 Ki = 90.0 nM 7.05 Binding affinity at human Adenosine A3 receptor expressed in HEK 293 cells by [1... 10212125
Adenosine receptor A1 EC50 = 127.0 nM 6.9 Effective concentration for [35S]GTP-gamma-S, binding to adenosine A1 receptor i... 9438026
Adenosine receptor A1 Ki = 130.0 nM 6.89 Binding affinity against adenosine A1 receptor using [3H]DPCPX in rat cortical m... 9438026
Adenosine receptor A1 Ki = 173.0 nM 6.76 Displacement of [3H]CPX from adenosine A1 receptor in DDT1MF-2 cells 18042389
Adenosine receptor A2a Ki = 19000.0 nM 4.72 Binding affinity against Adenosine A2A receptor using [3H]-CGS- 21680 as the rad... 9438026
Adenosine receptor A2a Ki = 19010.0 nM 4.72 Displacement of [3H]-CGS- 21980 from Adenosine A2A receptor of rat striatal memb... 10212125

Literature References

PubMed DOI Target Context # Activities
9438026 10.1021/jm970508l Adenosine receptor A1 4
18042389 10.1016/j.bmc.2007.11.010 Adenosine receptor A1 3
9438026 10.1021/jm970508l Adenosine receptor A2a 1
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

Data from ChEMBL 36 via Core Engine