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Compound Detail

CHEMBL40386

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Cn1c(=O)c2[nH]c(-c3ccc4ccccc4c3)cc2n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL40386
Phase Preclinical
Structure Type MOL
InChI Key IEJITEARAYTUMR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

305.3
MW (Da)
2.39
ALogP
4
HBA
1
HBD
59.8
PSA (Ų)
0.59
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 C18H15N3O2
MW 305.34
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -0.54

Activity Summary

Ki 1 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 7.58 7.58 26.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 26.0 nM 7.58 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