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Compound Detail

CHEMBL286070

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Cn1c(=O)c2c(cc(-c3cccc4ccccc34)n2C)n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL286070
Phase Preclinical
Structure Type MOL
InChI Key OYNAOIYNDULPHF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

319.4
MW (Da)
2.40
ALogP
5
HBA
0
HBD
48.9
PSA (Ų)
0.54
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17N3O2
MW 319.36
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.50

Activity Summary

Ki 1 meas. best 5.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 5.04 5.04 9200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 9200.0 nM 5.04 Binding affinity to A1 adenosine receptor from rat cortical membrane in presence... 8182711

Literature References

PubMed DOI Target Context # Activities
8182711 10.1021/jm00036a019 Adenosine A2 receptor 2
8182711 10.1021/jm00036a019 Adenosine receptor A1 1
8182711 10.1021/jm00036a019 Adenosine receptors; A1 & A2 1

Data from ChEMBL 36 via Core Engine