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Compound Detail

CHEMBL106548

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CCCn1c(=O)c2nc(C3C(C)(C)CCC3(C)C)[nH]c2n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL106548
Phase Preclinical
Structure Type MOL
InChI Key VUZQFNOFRAEGLN-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

360.5
MW (Da)
3.64
ALogP
5
HBA
1
HBD
72.7
PSA (Ų)
0.88
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H32N4O2
MW 360.50
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.09

Activity Summary

Ki 3 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL2304404
 Ki 7.66 7.66 22.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 22.0 nM 7.66 Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes... 1501234
Adenosine receptor A1 Ki = 22.0 nM 7.66 Binding affinity against adenosine A1 receptor using N6-[3H]cyclohexyladenosine ... 1548682
Adenosine receptor A1 Ki = 22.0 nM 7.66 Displacement of N6-[3H]cyclohexyladenosine from adenosine receptor A1 in guinea ... 32805118

Literature References

PubMed DOI Target Context # Activities
1501234 10.1021/jm00094a022 Rattus norvegicus 16
32805118 10.1021/acs.jmedchem.0c00829 Unchecked 2
1501234 10.1021/jm00094a022 Adenosine receptor A1 1
1501234 10.1021/jm00094a022 Adenosine A2 receptor 1
1501234 10.1021/jm00094a022 Adenosine receptors; A1 & A2 1
1548682 10.1021/jm00083a018 Adenosine receptor A1 1
1548682 10.1021/jm00083a018 Adenosine A2 receptor 1
1548682 10.1021/jm00083a018 Adenosine receptors; A1 & A2 1
32805118 10.1021/acs.jmedchem.0c00829 Adenosine receptor A1 1

Data from ChEMBL 36 via Core Engine