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Compound Detail

CHEMBL337294

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CCCn1c(=O)c2nc(C(CO)Cc3ccccc3)[nH]c2n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL337294
Phase Preclinical
Structure Type MOL
InChI Key ZEUYNQBTMCKNPO-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
2.02
ALogP
6
HBA
2
HBD
92.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26N4O3
MW 370.45
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.39

Activity Summary

Ki 2 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 5.89 5.89 1294.0 1
Adenosine A2 receptor
CHEMBL2094117
 Ki 4.89 4.89 12800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 1294.0 nM 5.89 Binding affinity towards adenosine A1 receptor was determined using radioligand ... 8258823
Adenosine A2 receptor Ki = 12800.0 nM 4.89 Binding affinity towards adenosine A2 receptor was determined using radioligand ... 8258823

Literature References

PubMed DOI Target Context # Activities
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