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Compound Detail

CHEMBL84363

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CCCn1c(=O)c2nc(C(C3CC3)C3CC3)[nH]c2n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL84363
Phase Preclinical
Structure Type MOL
InChI Key OEPXIQLEKWHAGE-UHFFFAOYSA-N
4
Targets
13
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

330.4
MW (Da)
2.61
ALogP
5
HBA
1
HBD
72.7
PSA (Ų)
0.85
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H26N4O2
MW 330.43
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.48

Activity Summary

Ki 13 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 9.0 9.0 1.0 2
Adenosine receptor A1
CHEMBL2304404
 Ki 8.52 8.52 3.0 6
Adenosine A2 receptor
CHEMBL2094117
 Ki 6.37 6.37 430.0 4
Adenosine A2 receptor
CHEMBL2094257
 Ki 6.37 6.37 430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 0.99 nM 9.0 Binding affinity towards adenosine A1 receptor in rat forebrain membranes using ... 1501234
Adenosine receptor A1 Ki = 0.99 nM 9.0 Tested for binding affinity against Adenosine A1 receptor from rat forebrain mem... 8355252
Adenosine receptor A1 Ki = 3.0 nM 8.52 Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes... 1501234
Adenosine receptor A1 Ki = 3.0 nM 8.52 Binding affinity towards adenosine A1 receptor using N6-[3H]cyclohexyladenosine ... 1404238
Adenosine receptor A1 Ki = 3.0 nM 8.52 Binding affinity carried out with [3H]cyclohexyladenosine in guinea pig forebrai... 1992150
Adenosine receptor A1 Ki = 3.0 nM 8.52 Binding affinity for adenosine A1 receptor using [3H]- CHA 1738138
Adenosine receptor A1 Ki = 3.0 nM 8.52 Binding affinity against adenosine A1 receptor using N6-[3H]cyclohexyladenosine ... 1548682
Adenosine receptor A1 Ki = 3.0 nM 8.52 Binding affinity against Adenosine A1 receptor from guinea pig forebrain membran... 8355252
Adenosine A2 receptor Ki = 430.0 nM 6.37 Binding affinity against adenosine A2 receptor in rat striatal membranes using N... 1501234
Adenosine A2 receptor Ki = 430.0 nM 6.37 Binding affinity for adenosine A2 receptor using N-[3H]-ethyladenosin-5''-uronam... 1404238
Adenosine A2 receptor Ki = 430.0 nM 6.37 Binding affinity carried out with [3H]5'-(N-ethylcarbamoyl)-adenosine in the pre... 1992150
Adenosine A2 receptor Ki = 430.0 nM 6.37 Binding affinity against adenosine A2 receptor using N-[3H]-ethyladenosin-5''-ur... 1548682
Adenosine A2 receptor Ki = 430.0 nM 6.37 Binding affinity at Adenosine A2 receptor from rat striatal membranes by N-[3H] ... 8355252

Literature References

PubMed DOI Target Context # Activities
1501234 10.1021/jm00094a022 Rattus norvegicus 24
8355252 10.1021/jm00069a009 Mus musculus 13
8355252 10.1021/jm00069a009 Rattus norvegicus 10
1992150 10.1021/jm00105a072 Rattus norvegicus 5
8355252 10.1021/jm00069a009 Adenosine receptors; A1 & A2 2
1501234 10.1021/jm00094a022 Adenosine receptor A1 2
8355252 10.1021/jm00069a009 Adenosine receptor A1 2
1404238 10.1021/jm00097a016 No relevant target 2
1404238 10.1021/jm00097a016 Adenosine receptors; A1 & A2 1
1992150 10.1021/jm00105a072 Adenosine receptor A1 1
1992150 10.1021/jm00105a072 Adenosine A2 receptor 1
1404238 10.1021/jm00097a016 Adenosine A2 receptor 1
1992150 10.1021/jm00105a072 ADMET 1
1992150 10.1021/jm00105a072 Unchecked 1
1738138 10.1021/jm00081a001 Adenosine receptor A1 1
1738138 10.1021/jm00081a001 Adenosine A2 receptor 1
1738138 10.1021/jm00081a001 Adenosine receptors; A1 & A2 1
1404238 10.1021/jm00097a016 Adenosine receptor A1 1
1548682 10.1021/jm00083a018 Adenosine A2 receptor 1
1501234 10.1021/jm00094a022 Adenosine receptors; A1 & A2 1

Data from ChEMBL 36 via Core Engine