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Compound Detail

CHEMBL27318

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COc1cc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL27318
Phase Preclinical
Structure Type MOL
InChI Key ZLYDLNFPMGIFMX-VOTSOKGWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
1.16
ALogP
8
HBA
0
HBD
80.3
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20N4O4
MW 356.38
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.63

Activity Summary

Ki 1 meas. best 7.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine A2 receptor
CHEMBL2094117
 Ki 7.12 7.12 75.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine A2 receptor Ki = 75.3 nM 7.12 Binding affinity against adenosine A2 receptor in rat brain using [3H]- CGS 2168... 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