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Compound Detail

CHEMBL178863

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CCOC(=O)c1nc2c(=O)n(C(=O)OCC)c3ccccc3n2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL178863
Phase Preclinical
Structure Type MOL
InChI Key CJMOFNWHVBBDDW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

330.3
MW (Da)
1.23
ALogP
9
HBA
0
HBD
104.8
PSA (Ų)
0.66
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 C15H14N4O5
MW 330.30
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.11

Activity Summary

Ki 1 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 7.55 7.55 28.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 28.2 nM 7.55 Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... 16335918

Literature References

PubMed DOI Target Context # Activities
16335918 10.1021/jm0504149 Adenosine receptor A1 2
16335918 10.1021/jm0504149 Adenosine receptor A2a 2
16335918 10.1021/jm0504149 Adenosine receptors; A1 & A3 2
16335918 10.1021/jm0504149 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine