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Compound Detail

CHEMBL33722

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CCCn1c(=O)c2nc(-c3cccs3)[nH]c2n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL33722
Phase Preclinical
Structure Type MOL
InChI Key PQZQXCPOCQBALR-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

318.4
MW (Da)
2.43
ALogP
6
HBA
1
HBD
72.7
PSA (Ų)
0.79
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 C15H18N4O2S
MW 318.40
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.49

Activity Summary

Ki 8 meas. best 8.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 8.49 8.0233 3.2 3
Adenosine A2 receptor
CHEMBL2094117
 Ki 6.76 6.33 173.0 4
Adenosine receptor A1
CHEMBL2304404
 Ki 6.68 6.68 210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 3.2 nM 8.49 Binding affinity against Adenosine A1 receptor in rat cortex by displacement of ... 2016719
Adenosine receptor A1 Ki = 16.1 nM 7.79 Binding affinity against adenosine A1 receptor using (R)-N6-(2-[3H]-phenyl-1-met... 1548682
Adenosine receptor A1 Ki = 16.1 nM 7.79 Inhibition of binding of 1 nM [3H]N-6-(phenylisopropyl)adenosine to adenosine A1... 2754711
Adenosine A2 receptor Ki = 173.0 nM 6.76 Binding affinity against Adenosine A2 receptor in rat striatum by displacement o... 2016719
Adenosine receptor A1 Ki = 210.0 nM 6.68 Binding affinity against adenosine A1 receptor using N6-[3H]cyclohexyladenosine ... 1548682
Adenosine A2 receptor Ki = 381.0 nM 6.42 Binding affinity against adenosine A2 receptor using N-[3H]-ethyl adenosine-5-ur... 1548682
Adenosine A2 receptor Ki = 381.0 nM 6.42 Inhibition of binding of [3H]5'-(N-ethylcarbamoyl)-adenosine to adenosine A2 rec... 2754711
Adenosine A2 receptor Ki = 1900.0 nM 5.72 Binding affinity against adenosine A2 receptor using N-[3H]-ethyladenosin-5''-ur... 1548682

Literature References

PubMed DOI Target Context # Activities
1548682 10.1021/jm00083a018 Adenosine receptor A1 2
1548682 10.1021/jm00083a018 Adenosine A2 receptor 2
2016719 10.1021/jm00108a029 Adenosine receptor A1 1
2016719 10.1021/jm00108a029 Adenosine A2 receptor 1
2016719 10.1021/jm00108a029 Adenosine receptors; A1 & A2 1
1548682 10.1021/jm00083a018 Adenosine receptors; A1 & A2 1
2754711 10.1021/jm00128a031 Adenosine receptor A1 1
2754711 10.1021/jm00128a031 Adenosine A2 receptor 1
2754711 10.1021/jm00128a031 Adenosine receptors; A1 & A2 1

Data from ChEMBL 36 via Core Engine