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Compound Detail

CHEMBL317411

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NC(=O)Cc1ccc2c(O)cc(-c3ccccc3)nc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL317411
Phase Preclinical
Structure Type MOL
InChI Key HZWWUKPTGCWOGE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

279.3
MW (Da)
2.03
ALogP
4
HBA
2
HBD
89.1
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13N3O2
MW 279.30
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.52

Activity Summary

Ki 1 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL4975
 Ki 6.47 6.47 340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 340.0 nM 6.47 Binding affinity against adenosine A1 receptor in bovine cortical membranes usin... 15163184

Literature References

PubMed DOI Target Context # Activities
15163184 10.1021/jm030977p Adenosine receptor A1 2
15163184 10.1021/jm030977p Adenosine receptor A2a 2
15163184 10.1021/jm030977p Unchecked 2

Data from ChEMBL 36 via Core Engine