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Compound Detail

CHEMBL157856

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CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCN)cc3O)[nH]c2n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL157856
Phase Preclinical
Structure Type MOL
InChI Key CDWZBPYGZCAVHX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

444.5
MW (Da)
0.53
ALogP
9
HBA
4
HBD
157.3
PSA (Ų)
0.36
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H28N6O5
MW 444.49
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.89

Activity Summary

Ki 1 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine A2 receptor
CHEMBL2094257
 Ki 6.85 6.85 140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine A2 receptor Ki = 140.0 nM 6.85 Inhibition of 5'-(N-ethylcarbamoyl)adenosine-elicited stimulation of adenylate c... 3346878

Literature References

PubMed DOI Target Context # Activities
3346878 10.1021/jm00398a020 Adenosine A2 receptor 2
3346878 10.1021/jm00398a020 Adenosine receptor A1 1
3346878 10.1021/jm00398a020 No relevant target 1
3346878 10.1021/jm00398a020 Adenosine receptors; A1 & A2 1

Data from ChEMBL 36 via Core Engine