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Compound Detail

CHEMBL282310

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CCCn1cnc2c1c(=O)n(C)c(=O)n2CCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL282310
Phase Preclinical
Structure Type MOL
InChI Key HERBEZMVPIUPHT-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

250.3
MW (Da)
0.72
ALogP
6
HBA
0
HBD
61.8
PSA (Ų)
0.80
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 C12H18N4O2
MW 250.30
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.48

Activity Summary

Ki 6 meas. best 5.03
EC50 2 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 EC50 5.3 5.3 5000.0 1
Cavia porcellus
CHEMBL369
 EC50 5.3 5.3 5000.0 1
Adenosine receptor A1
CHEMBL2304404
 Ki 5.03 5.03 9400.0 2
Phosphodiesterase 4
CHEMBL2093863
 Ki 4.51 4.51 30800.0 2
Adenosine A2 receptor
CHEMBL2094257
 Ki 4.36 4.36 43800.0 1
Adenosine receptor A2a
CHEMBL2605
 Ki 4.36 4.36 43800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a EC50 = 5000.0 nM 5.3 Relaxant activity on the spontaneous tone of isolated guinea pig tracheal ring c... 1331453
Cavia porcellus EC50 = 5000.0 nM 5.3 Effective concentration required in vitro for tracheal muscle (from male Hartley... 8496906
Adenosine receptor A1 Ki = 9400.0 nM 5.03 Affinity against adenosine A1 receptor in the brain membranes by the displacemen... 1331453
Adenosine receptor A1 Ki = 9400.0 nM 5.03 Binding affinity against adenosine A1 receptor of cerebral cortex using [3H]CPX ... 8496906
Phosphodiesterase 4 Ki = 30800.0 nM 4.51 Inhibition of c-AMP phosphodiesterase activity in guinea pig tracheal muscle 1331453
Phosphodiesterase 4 Ki = 30800.0 nM 4.51 Inhibition of cyclic AMP-phosphodiesterase ( PDE) in the supernatant of tracheal... 8496906
Adenosine receptor A2a Ki = 43800.0 nM 4.36 Affinity against adenosine A2 receptor in the brain membranes measured by the di... 1331453
Adenosine A2 receptor Ki = 43800.0 nM 4.36 Binding affinity against adenosine A2 receptor of striatal membrane using [3H]CG... 8496906

Literature References

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