Compound Detail
CHEMBL2042309
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CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4ccc(NC(=O)c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL2042309 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZICUBSLOCNALOA-FWBSXESASA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
855.0
MW (Da)
7.03
ALogP
12
HBA
7
HBD
195.8
PSA (Ų)
0.06
QED
4
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.15
IC50 2 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | EC50 | 6.15 | 6.15 | 712.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | IC50 | 5.85 | 5.85 | 1407.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | IC50 | 5.28 | 5.28 | 5251.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | EC50 | 4.39 | 4.39 | 40310.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | EC50 | = | 712.0 | nM | 6.15 | Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed... | 22432713 |
| Adenosine receptor A3 | IC50 | = | 1407.0 | nM | 5.85 | Agonist activity at human adenosine A3 receptor expressed in CHO cells assessed ... | 22432713 |
| Adenosine receptor A1 | IC50 | = | 5251.0 | nM | 5.28 | Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed ... | 22432713 |
| Adenosine receptor A2b | EC50 | = | 40310.0 | nM | 4.39 | Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed... | 22432713 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22432713 | 10.1021/jm300206u | Unchecked | 2 |
| 22432713 | 10.1021/jm300206u | Adenosine receptor A2a | 1 |
| 22432713 | 10.1021/jm300206u | Adenosine receptor A2b | 1 |
| 22432713 | 10.1021/jm300206u | Adenosine receptor A1 | 1 |
| 22432713 | 10.1021/jm300206u | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine