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

CHEMBL27155

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
CCCn1c(=O)c2nc(-c3ccc(O)cc3)[nH]c2n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL27155
Phase Preclinical
Structure Type MOL
InChI Key GLDYYZLOHBXJBU-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
2.08
ALogP
6
HBA
2
HBD
92.9
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20N4O3
MW 328.37
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.64

Activity Summary

Ki 9 meas. best 9.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 9.2 8.705 0.6 4
Adenosine A2 receptor
CHEMBL2094257
 Ki 7.32 7.31 48.0 2
Adenosine A2 receptor
CHEMBL2094117
 Ki 7.3 7.26 50.0 2
Adenosine receptor A2a
CHEMBL2605
 Ki 7.3 7.3 50.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 0.63 nM 9.2 Binding affinity against adenosine A1 receptor in rat cortex by the displacement... 2016719
Adenosine receptor A1 Ki = 2.9 nM 8.54 Antagonism of binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptors ... 2984420
Adenosine receptor A1 Ki = 2.9 nM 8.54 Binding affinity towards adenosine A1 receptor in rat cerebral cortical membrane... 2993622
Adenosine receptor A1 Ki = 2.9 nM 8.54 Binding affinity against A1 adenosine receptors of the central nervous system 3016270
Adenosine A2 receptor Ki = 48.0 nM 7.32 Inhibition of 5'-(N-ethylcarbamoyl)adenosine-elicited stimulation of adenylate c... 3346878
Adenosine receptor A2a Ki = 50.0 nM 7.3 Antagonism of cyclic [3H]AMP accumulation in guinea pig cerebral cortical slices... 2984420
Adenosine A2 receptor Ki = 50.0 nM 7.3 Binding affinity against A2 adenosine receptor in guinea pig cerebral cortical s... 2993622
Adenosine A2 receptor Ki = 50.0 nM 7.3 Binding affinity against A2 adenosine receptors of the central nervous system 3016270
Adenosine A2 receptor Ki = 60.8 nM 7.22 Binding affinity against adenosine A2 receptor in rat striatum by the displaceme... 2016719

Literature References

PubMed DOI Target Context # Activities
2016719 10.1021/jm00108a029 Adenosine A2 receptor 2
2016719 10.1021/jm00108a029 Adenosine receptor A1 1
2984420 10.1021/jm00382a018 Adenosine receptor A1 1
2984420 10.1021/jm00382a018 Adenosine receptor A2a 1
2984420 10.1021/jm00382a018 Unchecked 1
3346878 10.1021/jm00398a020 Adenosine receptor A1 1
3346878 10.1021/jm00398a020 Adenosine A2 receptor 1
3346878 10.1021/jm00398a020 Adenosine receptors; A1 & A2 1
2993622 10.1021/jm00147a038 Adenosine receptor A1 1
2993622 10.1021/jm00147a038 Adenosine A2 receptor 1
2993622 10.1021/jm00147a038 Unchecked 1
2993622 10.1021/jm00147a038 No relevant target 1
3016270 10.1021/jm00158a034 Adenosine receptor A1 1
3016270 10.1021/jm00158a034 Adenosine A2 receptor 1
3016270 10.1021/jm00158a034 Adenosine receptors; A1 & A2 1

Data from ChEMBL 36 via Core Engine