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Compound Detail

CHEMBL20613

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CC(C)CCn1c(=O)c2nc[nH]c2n(CC(C)C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL20613
Phase Preclinical
Structure Type MOL
InChI Key HRWQHFZQHIUCCC-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

278.4
MW (Da)
1.59
ALogP
5
HBA
1
HBD
72.7
PSA (Ų)
0.90
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 C14H22N4O2
MW 278.36
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.61

Activity Summary

Ki 6 meas. best 5.8
IC50 2 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 5.8 5.1933 1600.0 3
Adenosine receptor A2b
CHEMBL255
 Ki 5.21 5.21 6240.0 1
Adenosine A2 receptor
CHEMBL2094257
 Ki 5.19 5.19 6500.0 1
Adenosine A2 receptor
CHEMBL2094117
 Ki 4.96 4.96 11000.0 1
cGMP-dependent 3',5'-cyclic phosphodiesterase
CHEMBL2652
 IC50 4.77 4.77 17000.0 1
Phosphodiesterase 1
CHEMBL2095150
 IC50 4.07 4.07 86000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 1600.0 nM 5.8 Inhibition of 1 nM [3H]- N6-(phenylisopropyl) adenosine binding to Adenosine A1 ... 2724296
Adenosine receptor A2b Ki = 6240.0 nM 5.21 Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, usin... 12014951
Adenosine A2 receptor Ki = 6500.0 nM 5.19 Inhibition of the stimulation by 5'-(N-ethylcarbamoyl) adenosine of adenyl cycla... 2724296
Adenosine A2 receptor Ki = 11000.0 nM 4.96 Binding affinity against Adenosine A2 receptor in rat striatal membranes using [... 8230124
Adenosine receptor A1 Ki = 13000.0 nM 4.89 Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [... 8230124
Adenosine receptor A1 Ki = 13000.0 nM 4.89 Antagonism of binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptors ... 2984420
cGMP-dependent 3',5'-cyclic phosphodiesterase IC50 = 17000.0 nM 4.77 Inhibition of Phosphodiesterase 2 from pig coronary artery 2423691
Phosphodiesterase 1 IC50 = 86000.0 nM 4.07 Inhibition of Calmodulin Sensitive Phosphodiesterase 1 from pig coronary artery 2423691

Literature References

PubMed DOI Target Context # Activities
8230124 10.1021/jm00074a015 Adenosine receptor A1 1
8230124 10.1021/jm00074a015 Adenosine A2 receptor 1
2724296 10.1021/jm00126a014 Adenosine receptor A1 1
2724296 10.1021/jm00126a014 Adenosine A2 receptor 1
2423691 10.1021/jm00156a013 Phosphodiesterase 1 1
2423691 10.1021/jm00156a013 cGMP-dependent 3',5'-cyclic phosphodiesterase 1
2984420 10.1021/jm00382a018 Adenosine receptor A1 1
2984420 10.1021/jm00382a018 Adenosine receptor A2a 1
2984420 10.1021/jm00382a018 Unchecked 1
12014951 10.1021/jm0104318 Adenosine receptor A2b 1

Data from ChEMBL 36 via Core Engine