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Compound Detail

CHEMBL423239

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

Basic Information

ChEMBL ID CHEMBL423239
Phase Preclinical
Structure Type MOL
InChI Key DNQSBNFCLWHHHQ-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
2.07
ALogP
6
HBA
2
HBD
110.0
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 C18H20N4O4
MW 356.38
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.79

Activity Summary

Ki 10 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine A2 receptor
CHEMBL2094117
 Ki 6.96 6.96 110.0 1
Adenosine receptor A2a
CHEMBL2605
 Ki 6.96 6.96 110.0 1
Adenosine receptor A1
CHEMBL318
 Ki 6.77 6.735 170.0 4
Adenosine A2 receptor
CHEMBL2094257
 Ki 6.5 6.5 320.0 2
Adenosine receptor A2a
CHEMBL302
 Ki 6.2 6.2 637.0 1
Adenosine receptor A3
CHEMBL3360
 Ki 4.35 4.35 45100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 110.0 nM 6.96 Antagonism of cyclic [3H]AMP accumulation in guinea pig cerebral cortical slices... 2984420
Adenosine A2 receptor Ki = 110.0 nM 6.96 Binding affinity against A2 adenosine receptors of the central nervous system 3016270
Adenosine receptor A1 Ki = 170.0 nM 6.77 Antagonism of binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptors ... 2984420
Adenosine receptor A1 Ki = 170.0 nM 6.77 Binding affinity against A1 adenosine receptors of the central nervous system 3016270
Adenosine receptor A1 Ki = 200.0 nM 6.7 Inhibition of 1 nM [3H]- N6-(phenylisopropyl) adenosine binding to Adenosine A1 ... 2724296
Adenosine receptor A1 Ki = 200.0 nM 6.7 Displacement of [3H]PIA from adenosine A1 receptors of rat brain membrane 7932565
Adenosine A2 receptor Ki = 320.0 nM 6.5 Inhibition of the stimulation by 5'-(N-ethylcarbamoyl) adenosine of adenyl cycla... 2724296
Adenosine A2 receptor Ki = 320.0 nM 6.5 Inhibition of 5'-(N-ethylcarbamoyl)adenosine-elicited stimulation of adenylate c... 3346878
Adenosine receptor A2a Ki = 637.0 nM 6.2 Displacement of [3H]-CGS- 21680 from adenosine A2a receptors of rat striatal mem... 7932565
Adenosine receptor A3 Ki = 45100.0 nM 4.35 Displacement of [125I]AB-MECA from membranes of CHO cells stably transfected wit... 7932565

Literature References

PubMed DOI Target Context # Activities
3346878 10.1021/jm00398a020 Adenosine A2 receptor 3
2984420 10.1021/jm00382a018 Adenosine receptor A2a 1
3016270 10.1021/jm00158a034 Adenosine receptors; A1 & A2 1
3016270 10.1021/jm00158a034 Adenosine A2 receptor 1
3016270 10.1021/jm00158a034 Adenosine receptor A1 1
3346878 10.1021/jm00398a020 Adenosine receptors; A1 & A2 1
3346878 10.1021/jm00398a020 No relevant target 1
3346878 10.1021/jm00398a020 Adenosine receptor A1 1
2984420 10.1021/jm00382a018 Unchecked 1
2724296 10.1021/jm00126a014 Adenosine receptor A1 1
2984420 10.1021/jm00382a018 Adenosine receptor A1 1
7932565 10.1021/jm00046a022 Adenosine receptor A2a and A3 1
7932565 10.1021/jm00046a022 Adenosine receptors; A1 & A3 1
7932565 10.1021/jm00046a022 Adenosine receptor A3 1
7932565 10.1021/jm00046a022 Adenosine receptor A2a 1
7932565 10.1021/jm00046a022 Adenosine receptor A1 1
2724296 10.1021/jm00126a014 Adenosine A2 receptor 1

Data from ChEMBL 36 via Core Engine