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Compound Detail

CHEMBL28194

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CCCn1c(=O)n(CC)c(=O)c2[nH]cnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL28194
Phase Preclinical
Structure Type MOL
InChI Key UUNPXVUWXYVOOY-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

222.2
MW (Da)
0.32
ALogP
5
HBA
1
HBD
72.7
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H14N4O2
MW 222.25
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -1.18

Activity Summary

Ki 6 meas. best 5.85
EC50 2 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 EC50 5.89 5.89 1300.0 1
Cavia porcellus
CHEMBL369
 EC50 5.89 5.89 1300.0 1
Adenosine receptor A1
CHEMBL2304404
 Ki 5.85 5.85 1400.0 2
Adenosine A2 receptor
CHEMBL2094257
 Ki 5.41 5.41 3900.0 1
Adenosine receptor A2a
CHEMBL2605
 Ki 5.41 5.41 3900.0 1
Phosphodiesterase 4
CHEMBL2093863
 Ki 4.62 4.62 24100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a EC50 = 1300.0 nM 5.89 Relaxant activity on the spontaneous tone of isolated guinea pig tracheal ring c... 1331453
Cavia porcellus EC50 = 1300.0 nM 5.89 Effective concentration required in vitro for tracheal muscle (from male Hartley... 8496906
Adenosine receptor A1 Ki = 1400.0 nM 5.85 Affinity against adenosine A1 receptor in the brain membranes by the displacemen... 1331453
Adenosine receptor A1 Ki = 1400.0 nM 5.85 Binding affinity against adenosine A1 receptor of cerebral cortex using [3H]CPX ... 8496906
Adenosine receptor A2a Ki = 3900.0 nM 5.41 Affinity against adenosine A2 receptor in the brain membranes measured by the di... 1331453
Adenosine A2 receptor Ki = 3900.0 nM 5.41 Binding affinity against adenosine A2 receptor of striatal membrane using [3H]CG... 8496906
Phosphodiesterase 4 Ki = 24100.0 nM 4.62 Inhibition of c-AMP phosphodiesterase activity in guinea pig tracheal muscle 1331453
Phosphodiesterase 4 Ki = 24100.0 nM 4.62 Inhibition of cyclic AMP-phosphodiesterase ( PDE) in the supernatant of tracheal... 8496906

Literature References

PubMed DOI Target Context # Activities
1331453 10.1021/jm00100a008 Adenosine receptor A2a 2
1331453 10.1021/jm00100a008 Adenosine receptor A1 2
8496906 10.1021/jm00062a010 Cavia porcellus 2
1331453 10.1021/jm00100a008 Unchecked 1
1331453 10.1021/jm00100a008 Phosphodiesterase 4 1
8496906 10.1021/jm00062a010 NON-PROTEIN TARGET 1
8496906 10.1021/jm00062a010 Phosphodiesterase 4 1
8496906 10.1021/jm00062a010 Adenosine receptor A1 1
8496906 10.1021/jm00062a010 Adenosine A2 receptor 1

Data from ChEMBL 36 via Core Engine