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Compound Detail

CHEMBL38301

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Cn1c(=O)c2cc(-c3ccccc3)[nH]c2n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL38301
Phase Preclinical
Structure Type MOL
InChI Key JCCXYFZEVICPAF-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

255.3
MW (Da)
1.23
ALogP
4
HBA
1
HBD
59.8
PSA (Ų)
0.71
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 C14H13N3O2
MW 255.28
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -0.69

Activity Summary

Ki 2 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 5.51 5.51 3100.0 1
Adenosine A2 receptor
CHEMBL2094117
 Ki 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 3100.0 nM 5.51 Binding affinity to A1 adenosine receptor from rat cortical membrane in presence... 8182711
Adenosine A2 receptor Ki = 12000.0 nM 4.92 Binding affinity to A2 adenosine receptor from rat striatal membrane in presence... 8182711

Literature References

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

Data from ChEMBL 36 via Core Engine