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Compound Detail

CHEMBL22099

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CCCn1c(=O)c2c(nc(C3CCCC3)n2C)n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL22099
Phase Preclinical
Structure Type MOL
InChI Key IEKYXRLUXURDTP-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

318.4
MW (Da)
2.37
ALogP
6
HBA
0
HBD
61.8
PSA (Ų)
0.85
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 C17H26N4O2
MW 318.42
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.06

Activity Summary

Ki 5 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine A2 receptor
CHEMBL2094257
 Ki 6.66 6.66 220.0 1
Adenosine receptor A1
CHEMBL318
 Ki 5.64 5.64 2300.0 2
Adenosine receptor A1
CHEMBL2304404
 Ki 5.41 5.25 3900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine A2 receptor Ki = 220.0 nM 6.66 Inhibition of the stimulation by 5'-(N-ethylcarbamoyl) adenosine of adenyl cycla... 2724296
Adenosine receptor A1 Ki = 2300.0 nM 5.64 Inhibition of 1 nM [3H]- N6-(phenylisopropyl) adenosine binding to Adenosine A1 ... 2724296
Adenosine receptor A1 Ki = 2300.0 nM 5.64 Inhibition of (R)-N6-([3H]-phenylisopropyl) adenosine binding to adenosine A1 re... 1613758
Adenosine receptor A1 Ki = 3900.0 nM 5.41 Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes... 1501234
Adenosine receptor A1 Ki = 8100.0 nM 5.09 Binding affinity against adenosine A1 receptor from guinea pig forebrain membran... 1613758

Literature References

PubMed DOI Target Context # Activities
1501234 10.1021/jm00094a022 Rattus norvegicus 13
1613758 10.1021/jm00090a027 Adenosine receptor A1 2
1501234 10.1021/jm00094a022 Adenosine receptor A1 1
1501234 10.1021/jm00094a022 Adenosine A2 receptor 1
2724296 10.1021/jm00126a014 Adenosine receptor A1 1
2724296 10.1021/jm00126a014 Adenosine A2 receptor 1
1613758 10.1021/jm00090a027 Adenosine A2 receptor 1
1613758 10.1021/jm00090a027 Adenylate cyclase type 1 1
1613758 10.1021/jm00090a027 Unchecked 1

Data from ChEMBL 36 via Core Engine