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Compound Detail

CHEMBL26792

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C#CCn1c(/C=C/c2cc(OC)c(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL26792
Phase Preclinical
Structure Type MOL
InChI Key MJSUSVBRUNFWFR-CMDGGOBGSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

410.4
MW (Da)
1.26
ALogP
9
HBA
0
HBD
89.5
PSA (Ų)
0.57
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 C21H22N4O5
MW 410.43
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.81

Activity Summary

Ki 2 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine A2 receptor
CHEMBL2094117
 Ki 6.28 6.28 525.0 1
Adenosine receptor A1
CHEMBL318
 Ki 5.39 5.39 4040.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine A2 receptor Ki = 525.0 nM 6.28 Binding affinity against adenosine A2 receptor in rat brain using [3H]- CGS 2168... 8496902
Adenosine receptor A1 Ki = 4040.0 nM 5.39 Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioliga... 8496902

Literature References

PubMed DOI Target Context # Activities
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