Compound Detail
CHEMBL4076495
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Nc1sc(-c2ccc(C(=O)NCCCCCCNc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1C(=O)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4076495 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RSKKOALBKRBUAX-QMEWKUSNSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
671.8
MW (Da)
3.38
ALogP
13
HBA
6
HBD
197.7
PSA (Ų)
0.07
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 7.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | EC50 | 7.53 | 7.455 | 29.5 | 2 |
| Adenosine receptor A2b CHEMBL255 | EC50 | 6.65 | 6.65 | 223.9 | 1 |
| Adenosine receptor A2a CHEMBL251 | EC50 | 6.45 | 6.45 | 354.8 | 1 |
| Adenosine receptor A3 CHEMBL256 | EC50 | 6.35 | 6.35 | 446.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | EC50 | = | 29.51 | nM | 7.53 | Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as intracel... | 29446948 |
| Adenosine receptor A1 | EC50 | = | 41.69 | nM | 7.38 | Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as inhibiti... | 29446948 |
| Adenosine receptor A2b | EC50 | = | 223.87 | nM | 6.65 | Agonist activity at human A2BAR expressed in FlpIn-CHO cells assessed as inhibit... | 29446948 |
| Adenosine receptor A2a | EC50 | = | 354.81 | nM | 6.45 | Agonist activity at human A2A-AR expressed in FlpIn-CHO cells assessed as inhibi... | 29446948 |
| Adenosine receptor A3 | EC50 | = | 446.68 | nM | 6.35 | Agonist activity at human A3AR expressed in FlpIn-CHO cells assessed as inhibiti... | 29446948 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29446948 | 10.1021/acs.jmedchem.8b00047 | Adenosine receptor A1 | 6 |
| 29446948 | 10.1021/acs.jmedchem.8b00047 | Adenosine receptor A2a | 3 |
| 29446948 | 10.1021/acs.jmedchem.8b00047 | Adenosine receptor A2b | 3 |
| 29446948 | 10.1021/acs.jmedchem.8b00047 | Adenosine receptor A3 | 3 |
Data from ChEMBL 36 via Core Engine