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Compound Detail

CHEMBL156627

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CCCn1c(=O)c2nc(-c3ccc(C(N)=O)cc3)[nH]c2n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL156627
Phase Preclinical
Structure Type MOL
InChI Key OSNDCSGQAUQGAK-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
1.47
ALogP
6
HBA
2
HBD
115.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21N5O3
MW 355.40
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.05

Activity Summary

Ki 5 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 8.15 7.875 7.0 2
Adenosine A2 receptor
CHEMBL2094257
 Ki 7.27 7.27 54.0 1
Adenosine A2 receptor
CHEMBL2094117
 Ki 7.26 7.2 55.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 7.0 nM 8.15 Binding affinity against A1 adenosine receptors of the central nervous system 3016270
Adenosine receptor A1 Ki = 25.0 nM 7.6 Binding affinity against A1 adenosine receptors of the central nervous system 3016270
Adenosine A2 receptor Ki = 54.0 nM 7.27 Inhibition of 5'-(N-ethylcarbamoyl)adenosine-elicited stimulation of adenylate c... 3346878
Adenosine A2 receptor Ki = 55.0 nM 7.26 Binding affinity against A2 adenosine receptors of the central nervous system 3016270
Adenosine A2 receptor Ki = 72.0 nM 7.14 Binding affinity against A2 adenosine receptors of the central nervous system 3016270

Literature References

PubMed DOI Target Context # Activities
3346878 10.1021/jm00398a020 Adenosine A2 receptor 3
3016270 10.1021/jm00158a034 Adenosine receptor A1 2
3016270 10.1021/jm00158a034 Adenosine A2 receptor 2
3016270 10.1021/jm00158a034 Adenosine receptors; A1 & A2 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