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Compound Detail

CHEMBL84144

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CCCn1c(=O)c2nc(C3CC4CCCC4C3)[nH]c2n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL84144
Phase Preclinical
Structure Type MOL
InChI Key ZRCSOMMFTYAFJA-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

344.5
MW (Da)
3.00
ALogP
5
HBA
1
HBD
72.7
PSA (Ų)
0.91
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 C19H28N4O2
MW 344.46
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.50

Activity Summary

Ki 7 meas. best 9.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 9.12 9.12 0.8 1
Adenosine receptor A1
CHEMBL2304404
 Ki 8.46 8.39 3.5 3
Adenosine A2 receptor
CHEMBL2094117
 Ki 6.48 6.4033 330.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 0.75 nM 9.12 Tested for binding affinity against Adenosine A1 receptor from rat forebrain mem... 8355252
Adenosine receptor A1 Ki = 3.5 nM 8.46 Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes... 1501234
Adenosine receptor A1 Ki = 3.5 nM 8.46 Binding affinity against Adenosine A1 receptor from guinea pig forebrain membran... 8355252
Adenosine receptor A1 Ki = 5.6 nM 8.25 Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes... 1501234
Adenosine A2 receptor Ki = 330.0 nM 6.48 Binding affinity against adenosine A2 receptor in rat striatal membranes using N... 1501234
Adenosine A2 receptor Ki = 330.0 nM 6.48 Binding affinity at Adenosine A2 receptor from rat striatal membranes by N-[3H] ... 8355252
Adenosine A2 receptor Ki = 560.0 nM 6.25 Binding affinity against adenosine A2 receptor in rat striatal membranes using N... 1501234

Literature References

PubMed DOI Target Context # Activities
1501234 10.1021/jm00094a022 Rattus norvegicus 43
8355252 10.1021/jm00069a009 Rattus norvegicus 12
8355252 10.1021/jm00069a009 Mus musculus 8
1501234 10.1021/jm00094a022 Adenosine receptor A1 2
1501234 10.1021/jm00094a022 Adenosine A2 receptor 2
1501234 10.1021/jm00094a022 Adenosine receptors; A1 & A2 2
8355252 10.1021/jm00069a009 Adenosine receptor A1 2
8355252 10.1021/jm00069a009 Adenosine receptors; A1 & A2 2
8355252 10.1021/jm00069a009 Adenosine A2 receptor 1

Data from ChEMBL 36 via Core Engine