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Compound Detail

CHEMBL26606

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CC(C)Cn1c(=O)n(C)c(=O)c2c1ncn2Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL26606
Phase Preclinical
Structure Type MOL
InChI Key GNMXTSLAYORZNW-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

312.4
MW (Da)
1.60
ALogP
6
HBA
0
HBD
61.8
PSA (Ų)
0.73
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 C17H20N4O2
MW 312.37
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.35

Activity Summary

IC50 5 meas. best 5.44
Ki 5 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.44 5.4 3600.0 2
Phosphodiesterase 1
CHEMBL2095150
 IC50 5.36 5.36 4400.0 1
Adenosine receptor A1
CHEMBL318
 Ki 5.16 5.105 6900.0 2
Adenosine A2 receptor
CHEMBL2094117
 Ki 5.12 4.81 7500.0 2
Adenosine receptor A2a
CHEMBL2605
 Ki 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3600.0 nM 5.44 Inhibition of phosphodiesterase (peak-1) isolated from pig coronary artery asses... 177782
Phosphodiesterase 1 IC50 = 4400.0 nM 5.36 Inhibition of Calmodulin Sensitive Phosphodiesterase 1 from pig coronary artery 2423691
Unchecked IC50 = 4400.0 nM 5.36 Inhibition of phosphodiesterase (peak-1) isolated from pig coronary artery asses... 177782
Adenosine receptor A1 Ki = 6900.0 nM 5.16 Binding affinity for Adenosine A1 receptor from rat brain using [3H]-PIA as radi... 2213834
Adenosine A2 receptor Ki = 7500.0 nM 5.12 Antagonism of N-ethylcarboxamido adenosine-stimulated adenylate cyclase associat... 2213834
Adenosine receptor A1 Ki = 9000.0 nM 5.05 Ability to inhibit binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 recep... 3806581
Adenosine receptor A2a Ki = 11000.0 nM 4.96 Compound was evaluated for its ability to antagonise cyclic [3H]AMP accumulation... 3806581
Adenosine A2 receptor Ki = 32000.0 nM 4.5 Binding affinity for Adenosine A2 receptor from rat striatum using [3H]NECA as r... 2213834

Literature References

PubMed DOI Target Context # Activities
177782 10.1021/jm00226a010 Unchecked 6
2213834 10.1021/jm00172a022 Adenosine A2 receptor 2
3806581 10.1021/jm00157a035 Adenosine receptor A1 1
3806581 10.1021/jm00157a035 Adenosine receptor A2a 1
3806581 10.1021/jm00157a035 Unchecked 1
2423691 10.1021/jm00156a013 Phosphodiesterase 1 1
2423691 10.1021/jm00156a013 cGMP-dependent 3',5'-cyclic phosphodiesterase 1
2213834 10.1021/jm00172a022 Adenosine receptor A1 1

Data from ChEMBL 36 via Core Engine