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Compound Detail

CHEMBL132441

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CCCn1c(=O)c2nc(C3Cc4ccccc4C3)[nH]c2n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL132441
Phase Preclinical
Structure Type MOL
InChI Key HTZOCGVMYAKXOF-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
2.59
ALogP
5
HBA
1
HBD
72.7
PSA (Ų)
0.77
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 C20H24N4O2
MW 352.44
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.67

Activity Summary

Ki 4 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 7.19 7.19 64.3 1
Adenosine receptor A1
CHEMBL2304404
 Ki 6.66 6.66 220.0 1
Adenosine A2 receptor
CHEMBL2094117
 Ki 5.77 5.425 1700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 64.3 nM 7.19 Binding affinity towards adenosine A1 receptor was determined using radioligand ... 8258823
Adenosine receptor A1 Ki = 220.0 nM 6.66 Binding affinity against adenosine A1 receptor using N6-[3H]cyclohexyladenosine ... 1548682
Adenosine A2 receptor Ki = 1700.0 nM 5.77 Binding affinity against adenosine A2 receptor using N-[3H]-ethyladenosin-5''-ur... 1548682
Adenosine A2 receptor Ki = 8350.0 nM 5.08 Binding affinity towards adenosine A2 receptor was determined using radioligand ... 8258823

Literature References

PubMed DOI Target Context # Activities
1548682 10.1021/jm00083a018 Adenosine receptor A1 1
1548682 10.1021/jm00083a018 Adenosine A2 receptor 1
1548682 10.1021/jm00083a018 Adenosine receptors; A1 & A2 1
8258823 10.1021/jm00077a004 Adenosine receptor A1 1
8258823 10.1021/jm00077a004 Adenosine A2 receptor 1
8258823 10.1021/jm00077a004 Adenosine receptors; A1 & A2 1

Data from ChEMBL 36 via Core Engine