Compound Detail
CHEMBL135719
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O=C(Cc1cccc2ccccc12)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
Basic Information
| ChEMBL ID | CHEMBL135719 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZWOVBVVGJSVBEE-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
513.6
MW (Da)
5.31
ALogP
8
HBA
1
HBD
103.1
PSA (Ų)
0.31
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.52
IC50 1 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 7.52 | 7.52 | 30.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 7.26 | 7.26 | 55.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.05 | 7.05 | 90.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.92 | 6.92 | 120.0 | 2 |
| Adenosine receptor A2b CHEMBL255 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 30.0 | nM | 7.52 | Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 ... | 13678407 |
| Adenosine receptor A2a | Ki | = | 55.0 | nM | 7.26 | Displacement of [3H]ZM-241385 from human adenosine A2A receptors expressed in HE... | 13678407 |
| Adenosine receptor A1 | Ki | = | 90.0 | nM | 7.05 | Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cell... | 13678407 |
| Adenosine receptor A3 | Ki | = | 120.0 | nM | 6.92 | Displacement of [3H]MRE3008-F20 from human A3 receptors expressed in HEK293 cell... | 13678407 |
| Adenosine receptor A3 | Ki | = | 120.0 | nM | 6.92 | Antagonist activity at human adenosine A3 receptor | 21511471 |
| Adenosine receptor A2b | IC50 | = | 180.0 | nM | 6.75 | Inhibitory activity against NECA stimulated cAMP accumulation in CHO cells expre... | 13678407 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 13678407 | 10.1021/jm030852k | Adenosine receptor A2b | 2 |
| 13678407 | 10.1021/jm030852k | Adenosine receptor A1 | 1 |
| 13678407 | 10.1021/jm030852k | Adenosine receptor A2a | 1 |
| 13678407 | 10.1021/jm030852k | Adenosine receptor A3 | 1 |
| 13678407 | 10.1021/jm030852k | Adenosine receptors; A1 & A2b | 1 |
| 13678407 | 10.1021/jm030852k | Adenosine A2 receptor | 1 |
| 13678407 | 10.1021/jm030852k | Adenosine receptors; A2b & A3 | 1 |
| 21511471 | 10.1016/j.bmcl.2011.03.073 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine