Compound Detail
CHEMBL4069296
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Nc1nc(NCCCCCCNC(=O)c2ccc(-c3sc(N)c(C(=O)c4ccccc4)c3-c3cccc(C(F)(F)F)c3)cc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Basic Information
| ChEMBL ID | CHEMBL4069296 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LBKWWLLQIVWELQ-VNXSDAFKSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
830.9
MW (Da)
5.65
ALogP
14
HBA
7
HBD
223.8
PSA (Ų)
0.05
QED
4
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | EC50 | 7.01 | 7.01 | 97.7 | 1 |
| Adenosine receptor A1 CHEMBL226 | EC50 | 6.59 | 6.23 | 257.0 | 2 |
| Adenosine receptor A2a CHEMBL251 | EC50 | 6.12 | 6.12 | 758.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | EC50 | = | 97.72 | nM | 7.01 | Agonist activity at human A2BAR expressed in FlpIn-CHO cells assessed as inhibit... | 29446948 |
| Adenosine receptor A1 | EC50 | = | 257.04 | nM | 6.59 | Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as intracel... | 29446948 |
| Adenosine receptor A2a | EC50 | = | 758.58 | nM | 6.12 | Agonist activity at human A2A-AR expressed in FlpIn-CHO cells assessed as inhibi... | 29446948 |
| Adenosine receptor A1 | EC50 | = | 1348.96 | nM | 5.87 | Agonist activity at human A1AR 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 A3 | 4 |
| 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 | Unchecked | 3 |
Data from ChEMBL 36 via Core Engine