Compound Detail
CHEMBL4864883
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OC[C@H]1O[C@@H](n2cnc3c(NCCCCc4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4864883 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AIJPTCVDEDYCCU-NVQRDWNXSA-N |
3
Targets
4
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
433.9
MW (Da)
1.53
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.31
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.19
EC50 1 meas. best 7.98
IC50 1 meas. best 4.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.19 | 8.19 | 6.4 | 1 |
| Adenosine receptor A3 CHEMBL256 | EC50 | 7.98 | 7.98 | 10.4 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.48 | 5.48 | 3340.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 6.44 | nM | 8.19 | Displacement of [3H]NECA from human adenosine A3 receptor expressed in HeLa cell... | 34171656 |
| Adenosine receptor A3 | EC50 | = | 10.4 | nM | 7.98 | Agonist activity at human adenosine A3 receptor transfected in CHO cells assesse... | 34171656 |
| Adenosine receptor A1 | Ki | = | 3340.0 | nM | 5.48 | Displacement [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell me... | 34171656 |
| Adenosine receptor A2a | IC50 | = | 22000.0 | nM | 4.66 | Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa... | 34171656 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34171656 | 10.1016/j.ejmech.2021.113607 | Adenosine receptor A3 | 4 |
| 34171656 | 10.1016/j.ejmech.2021.113607 | Adenosine receptor A2a | 2 |
| 34171656 | 10.1016/j.ejmech.2021.113607 | Blood | 2 |
| 34171656 | 10.1016/j.ejmech.2021.113607 | Adenosine receptor A1 | 1 |
| 34171656 | 10.1016/j.ejmech.2021.113607 | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine