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Compound Detail

CHEMBL132960

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OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc5ccccc45)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL132960
Phase Preclinical
Structure Type MOL
InChI Key FERNSXAXPLJRJD-QTQZEZTPSA-N
3
Targets
11
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

407.4
MW (Da)
1.20
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.39
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 C21H21N5O4
MW 407.43
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness 0.28

Activity Summary

Ki 10 meas. best 8.04
IC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine A2 receptor
CHEMBL2094117
 Ki 8.04 8.0325 9.1 4
Adenosine receptor A2a
CHEMBL302
 Ki 8.03 8.03 9.4 1
Adenosine receptor A1
CHEMBL318
 Ki 7.62 7.62 24.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine A2 receptor Ki = 9.1 nM 8.04 Binding affinity towards adenosine A2 receptor on rat striatal membrane using [3... 3336027
Adenosine A2 receptor Ki = 9.4 nM 8.03 Inhibition of binding of [3H]NECA to adenosine A2 receptor of rat striatal membr... 2754691
Adenosine A2 receptor Ki = 9.4 nM 8.03 Binding affinity at adenosine A2 receptor from rat striatal membranes by [3H]NEC... 3385722
Adenosine receptor A2a Ki = 9.4 nM 8.03 Agonistic activity against Adenosine A2A receptor on rat striatal membranes 10714510
Adenosine A2 receptor Ki = 9.4 nM 8.03 Binding affinity towards adenosine A2 receptor 2002448
Adenosine receptor A1 Ki = 24.0 nM 7.62 Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of ... 2754691
Adenosine receptor A1 Ki = 24.0 nM 7.62 Binding affinity at adenosine A1 receptor from rat brain membranes by [3H]N6-cyc... 3385722
Adenosine receptor A1 Ki = 24.0 nM 7.62 Binding affinity towards adenosine A1 receptor on rat whole brain membrane using... 3336027
Adenosine receptor A1 Ki = 24.0 nM 7.62 Agonistic activity against Adenosine A1 receptor on rat whole-brain membranes 10714510
Adenosine receptor A1 Ki = 24.0 nM 7.62 Binding affinity towards adenosine A1 receptor 2002448

Literature References

PubMed DOI Target Context # Activities
3336027 10.1021/jm00396a044 Adenosine receptor A1 2
3336027 10.1021/jm00396a044 Adenosine A2 receptor 2
3012086 10.1021/jm00156a016 ADMET 1
2754691 10.1021/jm00128a002 Adenosine receptor A1 1
3012086 10.1021/jm00156a016 Adenosine A2 receptor 1
2002448 10.1021/jm00107a025 Adenosine A2 receptor 1
2002448 10.1021/jm00107a025 Adenosine receptor A1 1
9822549 10.1021/jm9802620 Unchecked 1
10714510 10.1016/s0960-894x(00)00017-2 Adenosine receptor A1 1
10714510 10.1016/s0960-894x(00)00017-2 Adenosine receptor A2a 1
3336027 10.1021/jm00396a044 Adenosine receptors; A1 & A2 1
3385722 10.1021/jm00402a004 Adenosine receptors; A1 & A2 1
3385722 10.1021/jm00402a004 Adenosine A2 receptor 1
3385722 10.1021/jm00402a004 Adenosine receptor A1 1
11063610 10.1021/jm000287a Phosphoglycerate kinase 1
2754691 10.1021/jm00128a002 Adenosine receptors; A1 & A2 1
2754691 10.1021/jm00128a002 Adenosine A2 receptor 1

Data from ChEMBL 36 via Core Engine