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Compound Detail

CHEMBL278332

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CCCn1c(=O)c2c(ncn2C)n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL278332
Phase Preclinical
Structure Type MOL
InChI Key QVAYTZAGDQIWMB-UHFFFAOYSA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
13
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

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H18N4O2
MW 250.30
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.23

Activity Summary

Ki 10 meas. best 5.92
EC50 1 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 EC50 6.22 6.22 600.0 1
Adenosine receptor A2a
CHEMBL2605
 Ki 5.92 5.92 1200.0 1
Adenosine A2 receptor
CHEMBL2094257
 Ki 5.55 5.55 2800.0 1
Adenosine receptor A1
CHEMBL318
 Ki 5.47 5.1775 3400.0 4
Adenosine A2 receptor
CHEMBL2094117
 Ki 5.28 5.14 5300.0 2
Adenosine receptor A1
CHEMBL2304404
 Ki 5.11 5.11 7700.0 1
Phosphodiesterase 4
CHEMBL2093863
 Ki 4.54 4.54 28600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a EC50 = 600.0 nM 6.22 Relaxant activity on the spontaneous tone of isolated guinea pig tracheal ring c... 1331453
Adenosine receptor A2a Ki = 1200.0 nM 5.92 Compound was evaluated for its ability to antagonise cyclic [3H]AMP accumulation... 3806581
Adenosine A2 receptor Ki = 2800.0 nM 5.55 Inhibition of the stimulation by 5'-(N-ethylcarbamoyl) adenosine of adenyl cycla... 2724296
Adenosine receptor A1 Ki = 3400.0 nM 5.47 Inhibition of 1 nM [3H]- N6-(phenylisopropyl) adenosine binding to Adenosine A1 ... 2724296
Adenosine A2 receptor Ki = 5300.0 nM 5.28 Inhibition of the stimulation by 5'-(N-ethylcarbamoyl) adenosine of adenyl cycla... 2724296
Adenosine receptor A1 Ki = 7000.0 nM 5.16 Ability to inhibit binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 recep... 3806581
Adenosine receptor A1 Ki = 7000.0 nM 5.16 Binding affinity to A1 adenosine receptor from rat cortical membrane in presence... 8182711
Adenosine receptor A1 Ki = 7700.0 nM 5.11 Affinity against adenosine A1 receptor in the brain membranes by the displacemen... 1331453
Adenosine A2 receptor Ki = 10000.0 nM 5.0 Binding affinity to A2 adenosine receptor from rat striatal membrane in presence... 8182711
Adenosine receptor A1 Ki = 12000.0 nM 4.92 Inhibition of 1 nM [3H]- N6 -(phenylisopropyl) adenosine binding to Adenosine A1... 2724296
Phosphodiesterase 4 Ki = 28600.0 nM 4.54 Inhibitory activity against c-AMP phosphodiesterase in guinea pig tracheal muscl... 1331453

Literature References

PubMed DOI Target Context # Activities
1331453 10.1021/jm00100a008 Adenosine receptor A1 2
2724296 10.1021/jm00126a014 Adenosine receptor A1 2
2724296 10.1021/jm00126a014 Adenosine A2 receptor 2
1331453 10.1021/jm00100a008 Adenosine receptor A2a 1
1331453 10.1021/jm00100a008 Unchecked 1
1331453 10.1021/jm00100a008 Phosphodiesterase 4 1
3806581 10.1021/jm00157a035 Adenosine receptor A1 1
3806581 10.1021/jm00157a035 Adenosine receptor A2a 1
3806581 10.1021/jm00157a035 Unchecked 1
8182711 10.1021/jm00036a019 Adenosine receptor A1 1
8182711 10.1021/jm00036a019 Adenosine A2 receptor 1
8182711 10.1021/jm00036a019 Adenosine receptors; A1 & A2 1
17417631 10.1038/nchembio873 Unchecked 1

Data from ChEMBL 36 via Core Engine