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Compound Detail

CHEMBL274855

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CCCn1c(=O)[nH]c2[nH]c(-c3ccccc3)nc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL274855
Phase Preclinical
Structure Type MOL
InChI Key LNATVXLECNOWHK-UHFFFAOYSA-N
5
Targets
14
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

270.3
MW (Da)
1.49
ALogP
4
HBA
2
HBD
83.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H14N4O2
MW 270.29
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.87

Activity Summary

Ki 14 meas. best 8.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2b
CHEMBL255
 Ki 8.33 8.33 4.7 2
Adenosine A2 receptor
CHEMBL2094257
 Ki 7.7 7.7 20.0 1
Adenosine receptor A1
CHEMBL318
 Ki 7.51 7.2717 31.0 6
Adenosine A2 receptor
CHEMBL2094117
 Ki 7.14 6.1933 73.0 3
Adenosine receptor A2a
CHEMBL302
 Ki 6.34 6.03 458.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2b Ki = 4.7 nM 8.33 Binding affinity for human adenosine A2B receptor using [3H]ZM-241385 in CHO cel... 14761205
Adenosine receptor A2b Ki = 4.7 nM 8.33 Inhibition of [3H]ZM-241385 binding to human adenosine A2B receptor 11906291
Adenosine A2 receptor Ki = 20.0 nM 7.7 Inhibition of the stimulation by 5'-(N-ethylcarbamoyl) adenosine of adenyl cycla... 2724296
Adenosine receptor A1 Ki = 31.0 nM 7.51 Inhibition of [3H]CCPA binding to rat adenosine A1 receptor 11906291
Adenosine receptor A1 Ki = 36.0 nM 7.44 Inhibition of 1 nM [3H]- N6 -(phenylisopropyl) adenosine binding to Adenosine A1... 2724296
Adenosine receptor A1 Ki = 67.0 nM 7.17 Binding affinity for adenosine A1 receptor using [3H]PIA in rat brain cortical m... 14761205
Adenosine receptor A1 Ki = 67.0 nM 7.17 Binding affinity at A1 adenosine receptor in rat brain cortical membrane using [... 8230124
Adenosine receptor A1 Ki = 67.0 nM 7.17 Inhibition of 1 nM [3H]- N6-(phenylisopropyl) adenosine binding to Adenosine A1 ... 2724296
Adenosine receptor A1 Ki = 67.0 nM 7.17 Binding affinity to A1 adenosine receptor from rat cortical membrane in presence... 8182711
Adenosine A2 receptor Ki = 73.0 nM 7.14 Inhibition of the stimulation by 5'-(N-ethylcarbamoyl) adenosine of adenyl cycla... 2724296
Adenosine receptor A2a Ki = 458.0 nM 6.34 Inhibition of [3H]MSX-2 binding to rat adenosine A2A receptor 11906291
Adenosine receptor A2a Ki = 1900.0 nM 5.72 Binding affinity for adenosine A2A receptor using [3H]-NECA in rat brain striata... 14761205
Adenosine A2 receptor Ki = 1900.0 nM 5.72 Binding affinity against Adenosine A2 receptor in rat striatal membranes using [... 8230124
Adenosine A2 receptor Ki = 1900.0 nM 5.72 Binding affinity to A2 adenosine receptor from rat striatal membrane in presence... 8182711

Literature References

PubMed DOI Target Context # Activities
2724296 10.1021/jm00126a014 Adenosine receptor A1 2
2724296 10.1021/jm00126a014 Adenosine A2 receptor 2
8182711 10.1021/jm00036a019 Adenosine receptor A1 1
11906291 10.1021/jm011049y Adenosine receptors; A2b & A3 1
11906291 10.1021/jm011049y Adenosine A2 receptor 1
11906291 10.1021/jm011049y Adenosine receptors; A1 & A2b 1
11906291 10.1021/jm011049y Adenosine receptor A2b 1
11906291 10.1021/jm011049y Adenosine receptor A2a 1
11906291 10.1021/jm011049y Adenosine receptor A1 1
8182711 10.1021/jm00036a019 Adenosine receptors; A1 & A2 1
8182711 10.1021/jm00036a019 Adenosine A2 receptor 1
14761205 10.1021/jm0310030 Adenosine receptor A1 1
8230124 10.1021/jm00074a015 Adenosine A2 receptor 1
8230124 10.1021/jm00074a015 Adenosine receptor A1 1
14761205 10.1021/jm0310030 Adenosine receptor A3 1
14761205 10.1021/jm0310030 Adenosine receptor A2b 1
14761205 10.1021/jm0310030 Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine