Compound Detail
CHEMBL487754
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CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL487754 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WUKVYEJUMZSHDS-MEQWQQMJSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
410.9
MW (Da)
0.59
ALogP
9
HBA
4
HBD
134.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.92
EC50 1 meas. best 4.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | Ki | 8.92 | 8.92 | 1.2 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 8.55 | 8.065 | 2.8 | 2 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.69 | 5.69 | 2050.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | EC50 | 4.77 | 4.77 | 16850.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | Ki | 4.73 | 4.73 | 18800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 1.2 | nM | 8.92 | Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell ... | 28590753 |
| Adenosine receptor A3 | Ki | = | 2.818 | nM | 8.55 | Displacement of [125I]I-AB-MEAC from human adenosine A3 receptor expressed in CH... | 18973967 |
| Adenosine receptor A3 | Ki | = | 26.0 | nM | 7.58 | Displacement of [3H]HEMADO from human adenosine receptor A3 expressed in CHO cel... | 28590753 |
| Adenosine receptor A2a | Ki | = | 2050.0 | nM | 5.69 | Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell... | 28590753 |
| Adenosine receptor A2b | EC50 | = | 16850.0 | nM | 4.77 | Agonist activity at human adenosine receptor A2B expressed in CHO cell membranes... | 28590753 |
| Adenosine receptor A2b | Ki | = | 18800.0 | nM | 4.73 | Displacement of [3H]PSB-603 from human adenosine receptor A2B in CHO cells after... | 28590753 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28590753 | 10.1021/acs.jmedchem.7b00457 | Adenosine receptor A2b | 2 |
| 18973967 | 10.1016/j.ejmech.2008.09.022 | Adenosine receptor A3 | 1 |
| 28590753 | 10.1021/acs.jmedchem.7b00457 | Adenosine receptor A2a | 1 |
| 28590753 | 10.1021/acs.jmedchem.7b00457 | Adenosine receptor A1 | 1 |
| 28590753 | 10.1021/acs.jmedchem.7b00457 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine