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Compound Detail

CHEMBL313780

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CC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(C(C3CC3)C3CC3)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL313780
Phase Preclinical
Structure Type MOL
InChI Key GKLKHJBKPRFKON-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

316.4
MW (Da)
1.98
ALogP
5
HBA
1
HBD
72.7
PSA (Ų)
0.92
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 C17H24N4O2
MW 316.41
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.53

Activity Summary

Ki 6 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL2304404
 Ki 7.92 7.92 12.0 3
Adenosine A2 receptor
CHEMBL2094117
 Ki 6.39 6.39 410.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 12.0 nM 7.92 Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes... 1501234
Adenosine receptor A1 Ki = 12.0 nM 7.92 Binding affinity carried out with [3H]cyclohexyladenosine in guinea pig forebrai... 1992150
Adenosine receptor A1 Ki = 12.0 nM 7.92 Binding affinity against Adenosine A1 receptor from guinea pig forebrain membran... 8355252
Adenosine A2 receptor Ki = 410.0 nM 6.39 Binding affinity against adenosine A2 receptor in rat striatal membranes using N... 1501234
Adenosine A2 receptor Ki = 410.0 nM 6.39 Binding affinity carried out with [3H]5'-(N-ethylcarbamoyl)-adenosine in the pre... 1992150
Adenosine A2 receptor Ki = 410.0 nM 6.39 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 27
8355252 10.1021/jm00069a009 Rattus norvegicus 11
8355252 10.1021/jm00069a009 Mus musculus 9
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
1992150 10.1021/jm00105a072 Adenosine receptor A1 1
1992150 10.1021/jm00105a072 Adenosine A2 receptor 1
1992150 10.1021/jm00105a072 Unchecked 1
8355252 10.1021/jm00069a009 Adenosine receptor A1 1
8355252 10.1021/jm00069a009 Adenosine A2 receptor 1
8355252 10.1021/jm00069a009 Adenosine receptors; A1 & A2 1

Data from ChEMBL 36 via Core Engine