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Compound Detail

CHEMBL9069

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Cn1c(=O)[nH]c2[nH]c(-c3ccccc3)nc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL9069
Phase Preclinical
Structure Type MOL
InChI Key UOOOWRVLSKCKGJ-UHFFFAOYSA-N
5
Targets
13
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

242.2
MW (Da)
0.62
ALogP
4
HBA
2
HBD
83.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H10N4O2
MW 242.24
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -0.56

Activity Summary

Ki 10 meas. best 6.89
IC50 3 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL4975
 IC50 8.6 8.6 2.5 1
Adenosine receptor A1
CHEMBL318
 Ki 6.89 6.618 130.0 5
Adenosine A2 receptor
CHEMBL2094117
 Ki 6.6 5.9733 250.0 3
Adenosine A2 receptor
CHEMBL2094257
 Ki 6.07 6.07 860.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 IC50 = 2.5 nM 8.6 Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cy... 2991519
Adenosine receptor A1 Ki = 130.0 nM 6.89 Inhibition of 1 nM [3H]- N6 -(phenylisopropyl) adenosine binding to A1 adenosine... 2724296
Adenosine A2 receptor Ki = 250.0 nM 6.6 Inhibition of the stimulation by 5'-(N-ethylcarbamoyl) adenosine of adenyl cycla... 2724296
Adenosine receptor A1 Ki = 260.0 nM 6.58 Binding affinity for adenosine A1 receptor using [3H]PIA in rat brain cortical m... 14761205
Adenosine receptor A1 Ki = 260.0 nM 6.58 Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [... 8230124
Adenosine receptor A1 Ki = 300.0 nM 6.52 Inhibition of 1 nM [3H]- N6- (phenylisopropyl) adenosine binding to A1 adenosine... 2724296
Adenosine receptor A1 Ki = 300.0 nM 6.52 Binding affinity to A1 adenosine receptor from rat cortical membrane in presence... 8182711
Adenosine A2 receptor Ki = 860.0 nM 6.07 Inhibition of the stimulation by 5'-(N-ethylcarbamoyl) adenosine of adenyl cycla... 2724296
Adenosine receptor A2a Ki = 2200.0 nM 5.66 Binding affinity for adenosine A2A receptor using [3H]-NECA in rat brain striata... 14761205
Adenosine A2 receptor Ki = 2200.0 nM 5.66 Binding affinity against Adenosine A2 receptor in rat striatal membranes using [... 8230124
Adenosine A2 receptor Ki = 2200.0 nM 5.66 Binding affinity to A2 adenosine receptor from rat striatal membrane in presence... 8182711

Literature References

PubMed DOI Target Context # Activities
2991519 10.1021/jm00146a016 Adenosine receptor A1 3
2724296 10.1021/jm00126a014 Adenosine receptor A1 2
2724296 10.1021/jm00126a014 Adenosine A2 receptor 2
14761205 10.1021/jm0310030 Adenosine receptor A1 1
14761205 10.1021/jm0310030 Adenosine receptor A2a 1
14761205 10.1021/jm0310030 Adenosine receptor A2b 1
14761205 10.1021/jm0310030 Adenosine receptor A3 1
8230124 10.1021/jm00074a015 Adenosine receptor A1 1
8230124 10.1021/jm00074a015 Adenosine A2 receptor 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
2991519 10.1021/jm00146a016 Bos taurus 1

Data from ChEMBL 36 via Core Engine