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Compound Detail

CHEMBL283406

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COc1cc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(OC)c1OC/C=C/CN
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL283406
Phase Preclinical
Structure Type MOL
InChI Key WZVDBAOLZKWWOC-BLHCBFLLSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

441.5
MW (Da)
1.05
ALogP
10
HBA
1
HBD
115.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27N5O5
MW 441.49
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.32

Activity Summary

Ki 2 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine A2 receptor
CHEMBL2094117
 Ki 6.64 6.64 228.0 1
Adenosine receptor A1
CHEMBL318
 Ki 5.2 5.2 6280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine A2 receptor Ki = 228.0 nM 6.64 Binding affinity against adenosine A2 receptor in rat brain using [3H]- CGS 2168... 8496902
Adenosine receptor A1 Ki = 6280.0 nM 5.2 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