Compound Detail
CHEMBL3416776
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CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCCN4CCN(c5ccccc5)CC4)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL3416776 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | APKBJUYYYJBSCQ-CMCWBKRRSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
525.6
MW (Da)
-0.21
ALogP
12
HBA
5
HBD
166.9
PSA (Ų)
0.23
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.62
EC50 1 meas. best 6.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 6.62 | 6.62 | 237.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | EC50 | 6.36 | 6.36 | 438.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.26 | 5.26 | 5502.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 237.0 | nM | 6.62 | Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO ... | 25780876 |
| Adenosine receptor A2a | EC50 | = | 438.0 | nM | 6.36 | Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed... | 25780876 |
| Adenosine receptor A3 | Ki | = | 5502.0 | nM | 5.26 | Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO ce... | 25780876 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25780876 | 10.1021/acs.jmedchem.5b00215 | Adenosine receptor A2b | 2 |
| 25780876 | 10.1021/acs.jmedchem.5b00215 | Adenosine receptor A2a | 2 |
| 25780876 | 10.1021/acs.jmedchem.5b00215 | Adenosine receptor A1 | 2 |
| 25780876 | 10.1021/acs.jmedchem.5b00215 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine