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Compound Detail

CHEMBL1093910

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COc1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1093910
Phase Preclinical
Structure Type MOL
InChI Key DHSVZMSVSTXYCS-LSCFUAHRSA-N
4
Targets
22
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

373.4
MW (Da)
0.19
ALogP
10
HBA
4
HBD
134.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19N5O5
MW 373.37
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.40

Activity Summary

EC50 9 meas. best 8.34
Ki 9 meas. best 8.64
IC50 4 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 8.64 8.64 2.3 1
Adenosine receptor A1
CHEMBL226
 EC50 8.34 7.5689 4.6 9
Adenosine receptor A1
CHEMBL318
 IC50 8.34 8.195 4.6 2
Adenosine receptor A1
CHEMBL2114
 IC50 8.19 8.19 6.4 1
Adenosine receptor A1
CHEMBL226
 Ki 7.37 6.4425 42.7 8
Adenosine A2 receptor
CHEMBL2094117
 IC50 5.75 5.75 1760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 2.3 nM 8.64 Inhibition of binding of 1 nM N6-[3H]cyclohexyladenosine to adenosine A1 recepto... 2993623
Adenosine receptor A1 EC50 = 4.571 nM 8.34 Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed ... 20345101
Adenosine receptor A1 IC50 = 4.571 nM 8.34 Evaluated for binding affinity against Adenosine A1 receptor 1542091
Adenosine receptor A1 EC50 = 5.0 nM 8.3 Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed ... 20345101
Adenosine receptor A1 IC50 = 6.4 nM 8.19 Displacement of [125I]ABA from adenosine A1 receptor of chick cerebellar membran... 3572985
Adenosine receptor A1 IC50 = 8.913 nM 8.05 Evaluated for binding affinity against Adenosine A1 receptor 1542091
Adenosine receptor A1 EC50 = 20.89 nM 7.68 Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed ... 20345101
Adenosine receptor A1 EC50 = 22.0 nM 7.66 Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed ... 20345101
Adenosine receptor A1 EC50 = 29.0 nM 7.54 Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed ... 20345101
Adenosine receptor A1 EC50 = 30.2 nM 7.52 Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed ... 20345101
Adenosine receptor A1 Ki = 42.66 nM 7.37 Displacement of [3H]DPCX from human adenosine A1 receptor expressed in CHO cells... 20345101
Adenosine receptor A1 EC50 = 47.86 nM 7.32 Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells... 20345101
Adenosine receptor A1 Ki = 71.0 nM 7.15 Displacement of [3H]DPCX from human adenosine A1 receptor expressed in CHO cells... 20345101
Adenosine receptor A1 EC50 = 123.03 nM 6.91 Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed ... 20345101
Adenosine receptor A1 EC50 = 142.0 nM 6.85 Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed ... 20345101
Adenosine receptor A1 Ki = 190.55 nM 6.72 Displacement of [3H]DPCX from human adenosine A1 receptor expressed in CHO cells... 20345101
Adenosine receptor A1 Ki = 195.0 nM 6.71 Displacement of [3H]DPCX from human adenosine A1 receptor expressed in CHO cells... 20345101
Adenosine receptor A1 Ki = 831.76 nM 6.08 Displacement of [3H]DPCX from human adenosine A1 receptor expressed in CHO cells... 20345101
Adenosine receptor A1 Ki = 842.0 nM 6.08 Displacement of [3H]DPCX from human adenosine A1 receptor expressed in CHO cells... 20345101
Adenosine A2 receptor IC50 = 1760.0 nM 5.75 Displacement of [3H]-NECA from adenosine A2 receptor of rat striatal membrane 3572985

Literature References

PubMed DOI Target Context # Activities
20345101 10.1021/jm901252a Adenosine receptor A1 26
1542091 10.1021/jm00082a003 Adenosine receptor A1 2
3012086 10.1021/jm00156a016 Adenosine A2 receptor 2
3572985 10.1021/jm00388a039 Adenosine receptor A1 1
3572985 10.1021/jm00388a039 Adenosine A2 receptor 1
3572985 10.1021/jm00388a039 Unchecked 1
2993623 10.1021/jm00147a039 Adenosine receptor A1 1
3012086 10.1021/jm00156a016 ADMET 1

Data from ChEMBL 36 via Core Engine