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Compound Detail

CHEMBL25976

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Cn1c(=O)c2c(nc(/C=C/c3cccc(NC(=O)CCC(=O)O)c3)n2C)n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL25976
Phase Preclinical
Structure Type MOL
InChI Key JPNMOUGHIUTCRP-BQYQJAHWSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

411.4
MW (Da)
0.94
ALogP
8
HBA
2
HBD
128.2
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21N5O5
MW 411.42
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.01

Activity Summary

Ki 5 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL302
 Ki 7.89 7.89 12.9 1
Adenosine A2 receptor
CHEMBL2094117
 Ki 6.84 6.84 143.0 1
Adenosine receptor A1
CHEMBL318
 Ki 4.69 4.575 20500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 12.9 nM 7.89 Displacement of [3H]-CGS- 21680 from adenosine A2a receptors of rat striatal mem... 7932565
Adenosine A2 receptor Ki = 143.0 nM 6.84 Binding affinity against adenosine A2 receptor in rat brain using [3H]- CGS 2168... 8496902
Adenosine receptor A1 Ki = 20500.0 nM 4.69 Displacement of [3H]PIA from adenosine A1 receptors of rat brain membrane 7932565
Adenosine receptor A1 Ki = 35100.0 nM 4.46 Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioliga... 8496902

Literature References

PubMed DOI Target Context # Activities
7932565 10.1021/jm00046a022 Adenosine receptor A1 1
7932565 10.1021/jm00046a022 Adenosine receptor A2a 1
7932565 10.1021/jm00046a022 Adenosine receptor A3 1
7932565 10.1021/jm00046a022 Adenosine receptors; A1 & A3 1
7932565 10.1021/jm00046a022 Adenosine receptor A2a and A3 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