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Compound Detail

CHEMBL281811

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Cn1c(=O)c2c(nc(C3CCCCC3)n2C)n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL281811
Phase Preclinical
Structure Type MOL
InChI Key HJRNYGSEKWPIMR-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

276.3
MW (Da)
1.02
ALogP
6
HBA
0
HBD
61.8
PSA (Ų)
0.78
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H20N4O2
MW 276.34
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.95

Activity Summary

Ki 10 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine A2 receptor
CHEMBL2094257
 Ki 6.72 6.72 190.0 1
Adenosine receptor A1
CHEMBL318
 Ki 5.7 4.8375 2000.0 4
Adenosine A2 receptor
CHEMBL2094117
 Ki 5.39 5.08 4100.0 2
Adenosine receptor A2a
CHEMBL302
 Ki 5.03 5.03 9300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine A2 receptor Ki = 190.0 nM 6.72 Inhibition of the stimulation by 5'-(N-ethylcarbamoyl) adenosine of adenyl cycla... 2724296
Adenosine receptor A1 Ki = 2000.0 nM 5.7 Inhibition of 1 nM [3H]- N6 -(phenylisopropyl) adenosine binding to Adenosine A1... 2724296
Adenosine A2 receptor Ki = 4100.0 nM 5.39 Inhibition of the stimulation by 5'-(N-ethylcarbamoyl) adenosine of adenyl cycla... 2724296
Adenosine receptor A2a Ki = 9300.0 nM 5.03 Ability to inhibit binding of [3H]NECA to Adenosine A2A receptor in rat brain st... 9435909
Adenosine A2 receptor Ki = 17100.0 nM 4.77 Binding affinity against adenosine A2 receptor in rat brain using [3H]- CGS 2168... 8496902
Adenosine receptor A1 Ki = 28000.0 nM 4.55 Ability to inhibit binding of [3H]R-PIA to Adenosine A1 receptor in rat brain co... 9435909
Adenosine receptor A1 Ki = 28000.0 nM 4.55 Inhibition of 1 nM [3H]- N6-(phenylisopropyl) adenosine binding to Adenosine A1 ... 2724296
Adenosine receptor A1 Ki = 28000.0 nM 4.55 Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioliga... 8496902

Literature References

PubMed DOI Target Context # Activities
2724296 10.1021/jm00126a014 Adenosine receptor A1 2
2724296 10.1021/jm00126a014 Adenosine A2 receptor 2
9435909 10.1021/jm970515+ Adenosine receptor A1 1
9435909 10.1021/jm970515+ Adenosine receptor A2a 1
9435909 10.1021/jm970515+ Adenosine receptors; A1 & A2a 1
1738138 10.1021/jm00081a001 Adenosine receptor A1 1
1738138 10.1021/jm00081a001 Adenosine A2 receptor 1
1738138 10.1021/jm00081a001 Adenosine receptors; A1 & A2 1
8496902 10.1021/jm00062a005 Adenosine receptor A1 1
8496902 10.1021/jm00062a005 Adenosine A2 receptor 1
8496902 10.1021/jm00062a005 Adenosine receptors; A1 & A2 1

Data from ChEMBL 36 via Core Engine