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Compound Detail

CHEMBL292382

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CCCn1c(=O)c2nc(C3CCCC3C(=O)O)[nH]c2n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL292382
Phase Preclinical
Structure Type MOL
InChI Key JFTHJBIEDWJANN-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
1.67
ALogP
6
HBA
2
HBD
110.0
PSA (Ų)
0.83
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H24N4O4
MW 348.40
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.43

Activity Summary

Ki 2 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 Ki 7.0 6.925 100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 100.0 nM 7.0 Antagonist activity against adenosine A1 receptor in human platelets 1694546
Adenosine receptor A1 Ki = 140.0 nM 6.85 Antagonist activity against adenosine A1 receptor in human platelets 1694546

Literature References

PubMed DOI Target Context # Activities
1694546 10.1021/jm00169a012 Adenosine receptor A1 2
1694546 10.1021/jm00169a012 Adenosine A2 receptor 2

Data from ChEMBL 36 via Core Engine