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Compound Detail

CHEMBL45891

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OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL45891
Phase Preclinical
Structure Type MOL
InChI Key SZBULDQSDUXAPJ-XNIJJKJLSA-N
11
Targets
39
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
0.18
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.62
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 C16H23N5O4
MW 349.39
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.61

Activity Summary

Ki 23 meas. best 9.07
IC50 15 meas. best 9.07
Kd 1 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 IC50 9.07 8.71 0.9 4
Adenosine receptor A1
CHEMBL318
 Ki 9.07 8.7278 0.8 9
Adenosine receptor A1
CHEMBL318
 Kd 8.89 8.89 1.3 1
Adenosine receptor A1
CHEMBL4975
 Ki 8.89 8.745 1.3 2
Adenosine receptor
CHEMBL2111386
 Ki 8.85 8.6 1.4 3
Rattus norvegicus
CHEMBL376
 IC50 8.85 8.524 1.4 5
Adenosine A2 receptor
CHEMBL2094117
 Ki 8.62 6.446 2.4 5
Adenosine receptor
CHEMBL2111386
 IC50 8.62 8.62 2.4 1
Adenosine receptor A1
CHEMBL2114
 IC50 8.6 8.6 2.5 1
Adenosine receptor A2a
CHEMBL2605
 Ki 8.3 8.3 5.0 1
Adenosine receptor A3
CHEMBL3360
 Ki 7.6 7.6 25.0 1
Unchecked
CHEMBL612545
 IC50 7.57 7.57 27.0 1
Adenosine A2 receptor
CHEMBL2094117
 IC50 6.29 6.1933 510.0 3
Adenosine receptor A2a
CHEMBL302
 Ki 6.22 6.22 600.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 6.12 6.12 750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 IC50 = 0.8511 nM 9.07 Evaluated for binding affinity against Adenosine A1 receptor 1542091
Adenosine receptor A1 Ki = 0.85 nM 9.07 Inhibition of [3H]-CHA binding to rat brain membrane Adenosine A1 receptor 2258897
Adenosine receptor A1 Ki = 1.3 nM 8.89 Ability to displace the specific binding of [3H]CHA to adenosine A1 receptor fro... 10956189
Adenosine receptor A1 Ki = 1.3 nM 8.89 Affinity for Adenosine A1 receptor determined by [3H]N6-cyclohexyladenosine bind... -
Adenosine receptor A1 Ki = 1.3 nM 8.89 Binding affinity against adenosine A1 receptor using [3H]-CHA or [3H]PIA as radi... 1738138
Adenosine receptor A1 Ki = 1.3 nM 8.89 Inhibition of [3H]PIA binding to rat cortical adenosine A1 receptor 1433217
Adenosine receptor A1 Kd = 1.3 nM 8.89 Displacement of [3H] CGS 21680 from rat hippocampus adenosine A1 receptor 26356532
Adenosine receptor A1 Ki = 1.31 nM 8.88 Binding affinity for Adenosine A1 receptor in corpora striata of rats using [3H]... 2374150
Adenosine receptor A1 Ki = 1.31 nM 8.88 Displacement of [3H]CHA from adenosine A1 receptor of rat whole brain 2995663
Rattus norvegicus IC50 = 1.4 nM 8.85 The compound was tested for the concentration to inhibit 50% of Adenylyl cyclase... 9572897
Adenosine receptor Ki = 1.4 nM 8.85 Antagonist binding of N6-cyclohexyl-[3H]-adenosine to rat testes 6279840
Adenosine receptor A1 Ki = 1.42 nM 8.85 Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of ... 2754691
Rattus norvegicus IC50 = 1.4 nM 8.85 Inhibitory activity against Adenylyl cyclase in rat cortical membranes in the pr... 9572897
Rattus norvegicus IC50 = 1.5 nM 8.82 Inhibitory activity against Adenylyl cyclase in rat cortical membranes in the pr... 9572897
Rattus norvegicus IC50 = 1.6 nM 8.8 Inhibitory activity against Adenylyl cyclase in rat cortical membranes in the pr... 9572897
Adenosine receptor Ki = 1.6 nM 8.8 Antagonist binding of N6-cyclohexyl-[3H]-adenosine in rat brain 6279840
Adenosine receptor A1 IC50 = 1.7 nM 8.77 Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprag... 2374150
Adenosine receptor A1 IC50 = 2.0 nM 8.7 Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprag... 2374150
Adenosine receptor IC50 = 2.4 nM 8.62 Displacement of [3H]CHA from rat brain adenosine receptor 6313919
Adenosine A2 receptor Ki = 2.4 nM 8.62 Binding of Adenosine A2 receptor in whole rat brain membrane using [3H]CHA as a ... 2258897

Literature References

PubMed DOI Target Context # Activities
9572897 10.1021/jm9707737 Rattus norvegicus 8
2374150 10.1021/jm00170a031 Adenosine receptor A1 4
6279840 10.1021/jm00345a001 Adenosine receptor 4
10956189 10.1021/jm990321p Unchecked 3
1875349 10.1021/jm00112a035 Rattus norvegicus 2
28159412 10.1016/j.bmcl.2017.01.040 Unchecked 2
18321038 10.1021/jm701442d Adenosine receptor A2b 2
2374150 10.1021/jm00170a031 Adenosine A2 receptor 2
6279840 10.1021/jm00345a001 Adenosine receptor A1 2
28159412 10.1016/j.bmcl.2017.01.040 Tick-borne encephalitis virus 2
2999397 10.1021/jm00149a016 Albumin 2
6279840 10.1021/jm00345a001 Adenosine A2 receptor 1
10649980 10.1021/jm9911231 Adenosine receptors; A1 & A2a 1
10649980 10.1021/jm9911231 Adenosine receptor A2a 1
2999397 10.1021/jm00149a016 ADMET 1
6279840 10.1021/jm00345a001 Adenosine receptor A2a 1
2258897 10.1021/jm00174a004 Adenosine A2 receptor 1
11063610 10.1021/jm000287a Phosphoglycerate kinase 1
1433217 10.1021/jm00100a020 Adenosine receptor A1 1
2754691 10.1021/jm00128a002 Adenosine receptors; A1 & A2 1

Data from ChEMBL 36 via Core Engine