Compound Detail
CHEMBL186403
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CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccc([N+](=O)[O-])cc5)nc43)[C@H](O)[C@@H]2O)n1
Basic Information
| ChEMBL ID | CHEMBL186403 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNNIWUZWLZWHIP-OIODXMIOSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
527.5
MW (Da)
-0.67
ALogP
16
HBA
5
HBD
238.3
PSA (Ų)
0.13
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.32
EC50 2 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | EC50 | 8.51 | 8.51 | 3.1 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 7.32 | 7.32 | 48.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.4 | 6.4 | 400.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | EC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | Ki | 5.44 | 5.44 | 3660.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | EC50 | = | 3.1 | nM | 8.51 | Potency against cAMP formation in CHO cells expressing recombinant human A2A rec... | 15267242 |
| Adenosine receptor A2a | Ki | = | 48.0 | nM | 7.32 | Inhibition of [3H]ZM-241385 binding to human adenosine A2A receptor expressed in... | 15267242 |
| Adenosine receptor A3 | Ki | = | 400.0 | nM | 6.4 | Inhibition of [3H]NECA binding to human adenosine A3 receptor expressed in HeLa ... | 15267242 |
| Adenosine receptor A2b | EC50 | = | 1200.0 | nM | 5.92 | Potency against cAMP formation in CHO cells expressing recombinant human A2B rec... | 15267242 |
| Adenosine receptor A2b | Ki | = | 3660.0 | nM | 5.44 | Inhibition of [3H]DPCPX binding to human adenosine A2B receptor expressed in HEK... | 15267242 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15267242 | 10.1021/jm031143+ | Adenosine receptor A2a | 6 |
| 15267242 | 10.1021/jm031143+ | Adenosine receptor A2b | 4 |
| 15267242 | 10.1021/jm031143+ | Adenosine receptor A1 | 1 |
| 15267242 | 10.1021/jm031143+ | Adenosine receptor A3 | 1 |
| 15267242 | 10.1021/jm031143+ | Adenosine receptors; A1 & A2a | 1 |
| 15267242 | 10.1021/jm031143+ | Adenosine A2 receptor | 1 |
| 15267242 | 10.1021/jm031143+ | Adenosine receptors; A2a & A3 | 1 |
Data from ChEMBL 36 via Core Engine