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Compound Detail

CHEMBL1256672

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Nc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1256672
Phase Preclinical
Structure Type MOL
InChI Key SCNILGOVBBRMBK-SDBHATRESA-N
8
Targets
26
Activities
4
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
-0.24
ALogP
10
HBA
5
HBD
151.6
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H18N6O4
MW 358.36
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.34

Activity Summary

Ki 16 meas. best 7.15
IC50 6 meas. best 6.84
EC50 3 meas. best 7.74
Kd 1 meas. best 8.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 Kd 8.04 8.04 9.1 1
Adenosine A2 receptor
CHEMBL2094257
 EC50 7.74 7.74 18.2 1
Adenosine A2 receptor
CHEMBL2094117
 Ki 7.15 7.0 71.0 6
Adenosine receptor A2a
CHEMBL251
 Ki 7.12 7.12 76.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 7.0 7.0 100.0 1
Adenosine A2 receptor
CHEMBL2094117
 IC50 6.84 6.84 145.0 1
Unchecked
CHEMBL612545
 EC50 6.65 6.65 224.0 1
Adenosine receptor A1
CHEMBL318
 Ki 6.4 6.2338 400.0 8
Adenosine receptor A1
CHEMBL318
 IC50 5.86 5.86 1380.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.2 5.05 6309.6 4
Adenosine receptor A1
CHEMBL2304404
 EC50 4.9 4.9 12589.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Kd = 9.1 nM 8.04 Binding affinity to human wild type adenosine A2A receptor expressed in Expi293F... 35859869
Adenosine A2 receptor EC50 = 18.2 nM 7.74 Coronary arteries vasodilation at the adenosine A2 receptor in langendorff guine... 2016707
Adenosine A2 receptor Ki = 71.0 nM 7.15 Binding to Adenosine A2 receptor was measured in ADA-pretreated rat striatal mem... 2362269
Adenosine receptor A2a Ki = 76.0 nM 7.12 Binding affinity to human wild type adenosine A2A receptor expressed in Expi293F... 35859869
Adenosine A2 receptor Ki = 83.0 nM 7.08 Binding affinity against adenosine A2 receptor from rat striatum using [3H]NECA ... 1495019
Adenosine receptor A2a Ki = 100.0 nM 7.0 Binding affinity to rat recombinant adenosine receptor A2a 24164628
Adenosine A2 receptor Ki = 107.0 nM 6.97 Binding affinity against adenosine A2 receptor in rat striatal membranes using [... 1732541
Adenosine A2 receptor Ki = 116.0 nM 6.94 Binding affinity at adenosine A2 receptor from rat striatal membranes by [3H]NEC... 3385722
Adenosine A2 receptor Ki = 116.0 nM 6.94 Inhibition of binding of [3H]NECA to adenosine A2 receptor of rat striatal membr... 2754691
Adenosine A2 receptor Ki = 120.0 nM 6.92 Binding affinity towards adenosine A2 receptor on rat striatal membrane using [3... 3336027
Adenosine A2 receptor IC50 = 145.0 nM 6.84 Concentration required for 50% inhibition of [3H]NECA binding on rat brain adeno... 1875349
Unchecked EC50 = 224.0 nM 6.65 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Adenosine receptor A1 Ki = 400.0 nM 6.4 Binding affinity to rat recombinant adenosine A1 receptor 24164628
Adenosine receptor A1 Ki = 529.0 nM 6.28 Binding affinity against adenosine A1 receptor from rat brain membranes using [3... 1495019
Adenosine receptor A1 Ki = 560.0 nM 6.25 Binding affinity against adenosine A1 receptor using [3H]-CHA or [3H]PIA as radi... 1738138
Adenosine receptor A1 Ki = 590.0 nM 6.23 Binding affinity towards adenosine A1 receptor on rat whole brain membrane using... 3336027
Adenosine receptor A1 Ki = 600.0 nM 6.22 Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of ... 2754691
Adenosine receptor A1 Ki = 600.0 nM 6.22 Binding affinity at adenosine A1 receptor from rat brain membranes by [3H]N6-cyc... 3385722
Adenosine receptor A1 Ki = 689.0 nM 6.16 Adenosine A1 receptor binding was measured in adenosine deaminase (ADA) pretreat... 2362269
Adenosine receptor A1 Ki = 780.0 nM 6.11 Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]... 1732541

Literature References

PubMed DOI Target Context # Activities
1875349 10.1021/jm00112a035 Rattus norvegicus 18
- 10.6019/CHEMBL5058564 HEK-293T 10
- 10.6019/CHEMBL5058564 U2OS 7
- 10.6019/CHEMBL5058564 Fibroblast 5
35859869 10.1021/acsmedchemlett.2c00099 Adenosine receptor A2a 4
19734910 10.1038/nchembio.215 Plasmodium falciparum 4
- 10.6019/CHEMBL5209801 G-protein coupled receptor 35 2
1495019 10.1021/jm00093a022 Rattus norvegicus 2
1732541 10.1021/jm00080a007 Rattus norvegicus 2
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 2
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 2
2362269 10.1021/jm00169a015 Rattus norvegicus 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 2
3336027 10.1021/jm00396a044 Adenosine A2 receptor 2
3336027 10.1021/jm00396a044 Adenosine receptor A1 2
- 10.6019/CHEMBL5209801 Sphingosine 1-phosphate receptor 1 2
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 2

Data from ChEMBL 36 via Core Engine