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Compound Detail

CHEMBL26897

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Cn1c(=O)c2c(nc(/C=C/c3ccccc3)n2C)n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL26897
Phase Preclinical
Structure Type MOL
InChI Key OBOGEXJSNUIECN-MDZDMXLPSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

296.3
MW (Da)
1.14
ALogP
6
HBA
0
HBD
61.8
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16N4O2
MW 296.33
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.79

Activity Summary

Ki 8 meas. best 7.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine A2 receptor
CHEMBL2094117
 Ki 7.03 7.03 94.0 2
Adenosine receptor A2a
CHEMBL302
 Ki 7.03 7.03 94.0 2
Adenosine receptor A1
CHEMBL318
 Ki 5.41 5.41 3890.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 94.0 nM 7.03 Ability to inhibit binding of [3H]-CGS- 21680 to adenosine A2A receptor in rat b... 9435909
Adenosine receptor A2a Ki = 94.0 nM 7.03 Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 ... 12139454
Adenosine A2 receptor Ki = 94.0 nM 7.03 Binding affinity to A2 adenosine receptor from rat striatal membrane in presence... 8182711
Adenosine A2 receptor Ki = 94.0 nM 7.03 Binding affinity against adenosine A2 receptor in rat brain using [3H]- CGS 2168... 8496902
Adenosine receptor A1 Ki = 3890.0 nM 5.41 Ability to inhibit binding of [3H]R-PIA to Adenosine A1 receptor in rat brain co... 9435909
Adenosine receptor A1 Ki = 3900.0 nM 5.41 Binding affinity against Adenosine A1 receptor by displacing [3H]CHA radioligand... 12139454
Adenosine receptor A1 Ki = 3900.0 nM 5.41 Binding affinity to A1 adenosine receptor from rat cortical membrane in presence... 8182711
Adenosine receptor A1 Ki = 3890.0 nM 5.41 Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioliga... 8496902

Literature References

PubMed DOI Target Context # Activities
9435909 10.1021/jm970515+ Adenosine receptor A1 1
9435909 10.1021/jm970515+ Adenosine receptor A2a 1
9435909 10.1021/jm970515+ Adenosine receptors; A1 & A2a 1
12139454 10.1021/jm011093d Adenosine receptor A1 1
12139454 10.1021/jm011093d Adenosine receptor A2a 1
12139454 10.1021/jm011093d ADMET 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
8496902 10.1021/jm00062a005 Adenosine receptor A1 1
8496902 10.1021/jm00062a005 Adenosine A2 receptor 1
8496902 10.1021/jm00062a005 Adenosine receptors; A1 & A2 1

Data from ChEMBL 36 via Core Engine