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Compound Detail

CHEMBL286785

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

Basic Information

ChEMBL ID CHEMBL286785
Phase Preclinical
Structure Type MOL
InChI Key NUZFZZOVBJUJQN-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

232.2
MW (Da)
0.26
ALogP
5
HBA
1
HBD
72.7
PSA (Ų)
0.77
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 C11H12N4O2
MW 232.24
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.66

Activity Summary

Ki 8 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine A2 receptor
CHEMBL2094117
 Ki 6.09 5.395 820.0 2
Adenosine receptor A2b
CHEMBL255
 Ki 5.88 5.88 1330.0 1
Adenosine A2 receptor
CHEMBL2094257
 Ki 5.3 5.3 5000.0 1
Adenosine receptor A2a
CHEMBL2605
 Ki 5.3 5.3 5000.0 1
Adenosine receptor A1
CHEMBL318
 Ki 5.0 5.0 10000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine A2 receptor Ki = 820.0 nM 6.09 Inhibition of adenosine stimulated accumulation of cyclic AMP at Adenosine A2 re... 3172141
Adenosine receptor A2b Ki = 1330.0 nM 5.88 Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, usin... 12014951
Adenosine receptor A2a Ki = 5000.0 nM 5.3 Compound was evaluated for its ability to antagonise cyclic [3H]AMP accumulation... 3806581
Adenosine A2 receptor Ki = 5000.0 nM 5.3 Inhibition of 2-CADO-stimulated adenylate cyclase at Adenosine A2 receptor in gu... 3172141
Adenosine receptor A1 Ki = 10000.0 nM 5.0 Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [... 8230124
Adenosine receptor A1 Ki = 10000.0 nM 5.0 Ability to inhibit binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 recep... 3806581
Adenosine receptor A1 Ki = 10000.0 nM 5.0 Binding of 1 nM [3H]CHA to Adenosine A1 receptor of rat cerebral cortical membra... 3172141
Adenosine A2 receptor Ki = 20000.0 nM 4.7 Binding affinity against Adenosine A2 receptor in rat striatal membranes using [... 8230124

Literature References

PubMed DOI Target Context # Activities
3172141 10.1021/jm00118a032 Adenosine A2 receptor 2
8230124 10.1021/jm00074a015 Adenosine receptor A1 1
8230124 10.1021/jm00074a015 Adenosine A2 receptor 1
3806581 10.1021/jm00157a035 Adenosine receptor A1 1
3806581 10.1021/jm00157a035 Adenosine receptor A2a 1
3806581 10.1021/jm00157a035 Unchecked 1
12014951 10.1021/jm0104318 Adenosine receptor A2b 1
3172141 10.1021/jm00118a032 Adenosine receptor A1 1

Data from ChEMBL 36 via Core Engine