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Compound Detail

CHEMBL28046

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COc1ccccc1/C=C/c1nc2c(=O)n(C)c(=O)n(C)c2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL28046
Phase Preclinical
Structure Type MOL
InChI Key CMMKZOTUODHMLR-CMDGGOBGSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

312.3
MW (Da)
1.14
ALogP
6
HBA
1
HBD
81.9
PSA (Ų)
0.79
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 C16H16N4O3
MW 312.33
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.57

Activity Summary

Ki 2 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine A2 receptor
CHEMBL2094117
 Ki 6.19 6.19 645.0 1
Adenosine receptor A1
CHEMBL318
 Ki 5.76 5.76 1730.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine A2 receptor Ki = 645.0 nM 6.19 Binding affinity against adenosine A2 receptor in rat brain using [3H]- CGS 2168... 8496902
Adenosine receptor A1 Ki = 1730.0 nM 5.76 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