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Compound Detail

CHEMBL416013

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

Basic Information

ChEMBL ID CHEMBL416013
Phase Preclinical
Structure Type MOL
InChI Key GIMNFISWKTZFKJ-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

208.2
MW (Da)
-0.07
ALogP
5
HBA
1
HBD
72.7
PSA (Ų)
0.75
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 C9H12N4O2
MW 208.22
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -0.71

Activity Summary

Ki 8 meas. best 5.92
IC50 2 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine A2 receptor
CHEMBL2094117
 Ki 5.92 5.215 1200.0 2
Adenosine receptor A2b
CHEMBL255
 Ki 5.75 5.75 1770.0 1
Adenosine A2 receptor
CHEMBL2094257
 Ki 5.52 5.52 3000.0 1
Adenosine receptor A2a
CHEMBL2605
 Ki 5.48 5.48 3300.0 1
Adenosine receptor A1
CHEMBL318
 Ki 5.48 5.4633 3300.0 3
Adenosine receptor A1
CHEMBL318
 IC50 5.19 5.19 6400.0 1
Cavia porcellus
CHEMBL369
 IC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine A2 receptor Ki = 1200.0 nM 5.92 Inhibition of adenosine stimulated accumulation of cyclic AMP at Adenosine A2 re... 3172141
Adenosine receptor A2b Ki = 1770.0 nM 5.75 Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, usin... 12014951
Adenosine A2 receptor Ki = 3000.0 nM 5.52 Inhibition of 2-CADO-stimulated adenylate cyclase at Adenosine A2 receptor in gu... 3172141
Adenosine receptor A1 Ki = 3300.0 nM 5.48 Ability to inhibit binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 recep... 3806581
Adenosine receptor A2a Ki = 3300.0 nM 5.48 Compound was evaluated for its ability to antagonise cyclic [3H]AMP accumulation... 3806581
Adenosine receptor A1 Ki = 3300.0 nM 5.48 Binding of 1 nM [3H]CHA to Adenosine A1 receptor of rat cerebral cortical membra... 3172141
Adenosine receptor A1 Ki = 3700.0 nM 5.43 Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [... 8230124
Adenosine receptor A1 IC50 = 6400.0 nM 5.19 Antagonism of adenosine A1 receptor assessed from the ability to inhibit binding... 6090665
Cavia porcellus IC50 = 12000.0 nM 4.92 Ability to inhibit 2-chloroadenosine (15 uM)-elicited accumulations of cyclic AM... 6090665
Adenosine A2 receptor Ki = 31000.0 nM 4.51 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
6090665 10.1021/jm00376a027 Adenosine receptor A1 1
6090665 10.1021/jm00376a027 Cavia porcellus 1
12014951 10.1021/jm0104318 Adenosine receptor A2b 1
3172141 10.1021/jm00118a032 Adenosine receptor A1 1

Data from ChEMBL 36 via Core Engine