Compound Detail
CHEMBL4075186
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Nc1sc(-c2ccc(C(=O)NCCCCCCCNc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4075186 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RDGGIYYOAIQPFG-VVTIBKNXSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
829.9
MW (Da)
6.46
ALogP
13
HBA
6
HBD
197.7
PSA (Ų)
0.05
QED
4
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | EC50 | 7.64 | 7.17 | 22.9 | 2 |
| Adenosine receptor A3 CHEMBL256 | EC50 | 6.48 | 6.48 | 331.1 | 1 |
| Adenosine receptor A2b CHEMBL255 | EC50 | 6.33 | 6.33 | 467.7 | 1 |
| Adenosine receptor A2a CHEMBL251 | EC50 | 5.31 | 5.31 | 4897.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | EC50 | = | 22.91 | nM | 7.64 | Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as inhibiti... | 29446948 |
| Adenosine receptor A1 | EC50 | = | 199.53 | nM | 6.7 | Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as intracel... | 29446948 |
| Adenosine receptor A3 | EC50 | = | 331.13 | nM | 6.48 | Agonist activity at human A3AR expressed in FlpIn-CHO cells assessed as inhibiti... | 29446948 |
| Adenosine receptor A2b | EC50 | = | 467.74 | nM | 6.33 | Agonist activity at human A2BAR expressed in FlpIn-CHO cells assessed as inhibit... | 29446948 |
| Adenosine receptor A2a | EC50 | = | 4897.79 | nM | 5.31 | Agonist activity at human A2A-AR expressed in FlpIn-CHO cells assessed as inhibi... | 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