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Compound Detail

CHEMBL11348

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CCn1c(=O)c2nc(-c3ccccc3)[nH]c2n(CC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL11348
Phase Preclinical
Structure Type MOL
InChI Key LVSWNSHUTPWCNF-UHFFFAOYSA-N
5
Targets
12
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

284.3
MW (Da)
1.59
ALogP
5
HBA
1
HBD
72.7
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H16N4O2
MW 284.32
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.99

Activity Summary

IC50 6 meas. best 8.52
Ki 6 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL4975
 IC50 8.52 8.52 3.0 1
Adenosine receptor A1
CHEMBL318
 IC50 7.5 7.41 32.0 2
Adenosine receptor A1
CHEMBL318
 Ki 7.36 7.3 44.0 3
Adenosine receptor A2b
CHEMBL255
 Ki 7.21 7.21 62.0 1
Adenosine A2 receptor
CHEMBL2094117
 Ki 6.08 6.075 836.0 2
Adenosine receptor A1
CHEMBL226
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 IC50 = 3.0 nM 8.52 Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cy... 2991519
Adenosine receptor A1 IC50 = 32.0 nM 7.5 Binding affinity towards adenosine A1 receptor of rat brain membranes with 1 M N... 3351850
Adenosine receptor A1 Ki = 44.0 nM 7.36 Binding affinity against Adenosine A1 receptor in rat brain membrane, using [3H]... 2795597
Adenosine receptor A1 Ki = 44.5 nM 7.35 Inhibition of binding of 1 nM [3H]N-6-(phenylisopropyl)adenosine to adenosine A1... 2754711
Adenosine receptor A1 IC50 = 48.0 nM 7.32 Binding affinity to adenosine A1 receptor of rat brain membranes without NaCl by... 3351850
Adenosine receptor A2b Ki = 62.0 nM 7.21 Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, usin... 12014951
Adenosine receptor A1 Ki = 65.0 nM 7.19 Inhibition of [3H]- PIA binding at adenosine A1 receptor on rat cerebral cortex ... 3806597
Adenosine A2 receptor Ki = 836.0 nM 6.08 Inhibition of binding of [3H]5'-(N-ethylcarbamoyl)-adenosine to adenosine A2 rec... 2754711
Adenosine A2 receptor Ki = 860.0 nM 6.07 Binding affinity against Adenosine A2 receptor in rat brain membrane, using [3H]... 2795597
Adenosine receptor A1 IC50 = 1000.0 nM 6.0 Antagonist activity at human A1 adenosine receptor 34019396

Literature References

PubMed DOI Target Context # Activities
2991519 10.1021/jm00146a016 No relevant target 4
2991519 10.1021/jm00146a016 Adenosine receptor A1 3
3351850 10.1021/jm00399a010 Adenosine receptor A1 2
- 10.6019/CHEMBL3301361 No relevant target 2
2795597 10.1021/jm00130a004 Adenosine receptor A1 1
2795597 10.1021/jm00130a004 Adenosine A2 receptor 1
2795597 10.1021/jm00130a004 Unchecked 1
3806597 10.1021/jm00384a037 Adenosine A2 receptor 1
3806597 10.1021/jm00384a037 Adenosine receptor A1 1
12014951 10.1021/jm0104318 Adenosine receptor A2b 1
2991519 10.1021/jm00146a016 Bos taurus 1
2754711 10.1021/jm00128a031 Adenosine receptor A1 1
2754711 10.1021/jm00128a031 Adenosine A2 receptor 1
2754711 10.1021/jm00128a031 Adenosine receptors; A1 & A2 1
17417631 10.1038/nchembio873 Unchecked 1
34019396 10.1021/acs.jmedchem.1c00261 Adenosine receptor A1 1

Data from ChEMBL 36 via Core Engine