Compound Detail
CHEMBL604591
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCC(CC)CNc1nc(NCCc2cn(CC)cn2)nc2c1ncn2[C@@H]1C[C@H](n2cc(CO)cn2)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL604591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCSZDLWKVPXZCB-AWAHEQQVSA-N |
4
Targets
6
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
552.7
MW (Da)
2.14
ALogP
13
HBA
5
HBD
164.0
PSA (Ų)
0.17
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.28
EC50 2 meas. best 6.1
Ki 1 meas. best 8.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | IC50 | 8.28 | 8.28 | 5.3 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 8.27 | 8.27 | 5.4 | 1 |
| PBMC CHEMBL613107 | IC50 | 7.68 | 6.565 | 21.0 | 2 |
| Adenosine receptor A3 CHEMBL256 | EC50 | 6.1 | 6.1 | 789.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | EC50 | 5.39 | 5.39 | 4100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | IC50 | = | 5.3 | nM | 8.28 | Agonist activity at adenosine A2A receptor in human neutrophils assessed as inhi... | 20031406 |
| Adenosine receptor A2a | Ki | = | 5.4 | nM | 8.27 | Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed... | 20031406 |
| PBMC | IC50 | = | 21.0 | nM | 7.68 | Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced TN... | 20031406 |
| Adenosine receptor A3 | EC50 | = | 789.0 | nM | 6.1 | Agonist activity at human adenosine A3 receptor expressed in CHO cells by GTPPga... | 20031406 |
| PBMC | IC50 | = | 3591.0 | nM | 5.45 | Antiinflammatory activity in rat PBMC assessed as inhibition of LPS-induced TNFa... | 20031406 |
| Adenosine receptor A1 | EC50 | = | 4100.0 | nM | 5.39 | Agonist activity at human adenosine A1 receptor expressed in CHO cells by GTPPga... | 20031406 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20031406 | 10.1016/j.bmcl.2009.11.131 | Unchecked | 3 |
| 20031406 | 10.1016/j.bmcl.2009.11.131 | Adenosine receptor A2a | 2 |
| 20031406 | 10.1016/j.bmcl.2009.11.131 | Adenosine receptor A3 | 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 A2b | 1 |
Data from ChEMBL 36 via Core Engine