Compound Detail
CHEMBL592541
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CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NC(CC)CC)nc(NCCc4cn(CC)cn4)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL592541 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BHLNXDOZTJNVFB-KKXYHZGYSA-N |
3
Targets
5
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
513.6
MW (Da)
1.86
ALogP
11
HBA
5
HBD
155.0
PSA (Ų)
0.24
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.57
EC50 1 meas. best 5.79
Ki 1 meas. best 8.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
| PBMC CHEMBL613107 | IC50 | 8.33 | 7.46 | 4.7 | 2 |
| Adenosine receptor A2a CHEMBL251 | Ki | 8.27 | 8.27 | 5.4 | 1 |
| Adenosine receptor A3 CHEMBL256 | EC50 | 5.79 | 5.79 | 1640.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | IC50 | = | 2.7 | nM | 8.57 | Agonist activity at adenosine A2A receptor in human neutrophils assessed as inhi... | 20031406 |
| PBMC | IC50 | = | 4.7 | nM | 8.33 | Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced TN... | 20031406 |
| Adenosine receptor A2a | Ki | = | 5.4 | nM | 8.27 | Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed... | 20031406 |
| PBMC | IC50 | = | 255.0 | nM | 6.59 | Antiinflammatory activity in rat PBMC assessed as inhibition of LPS-induced TNFa... | 20031406 |
| Adenosine receptor A3 | EC50 | = | 1640.0 | nM | 5.79 | Agonist activity at human adenosine A3 receptor expressed in CHO cells by GTPPga... | 20031406 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20031406 | 10.1016/j.bmcl.2009.11.131 | Adenosine receptor A2a | 2 |
| 20031406 | 10.1016/j.bmcl.2009.11.131 | PBMC | 2 |
| 20031406 | 10.1016/j.bmcl.2009.11.131 | Adenosine receptor A1 | 1 |
| 20031406 | 10.1016/j.bmcl.2009.11.131 | Adenosine receptor A3 | 1 |
| 20031406 | 10.1016/j.bmcl.2009.11.131 | Adenosine receptor A2b | 1 |
| 20031406 | 10.1016/j.bmcl.2009.11.131 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine