Compound Detail
CHEMBL4078771
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O=C(NCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1cccc(-c2cc(C(=O)c3ccccc3)cs2)c1
Basic Information
| ChEMBL ID | CHEMBL4078771 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNLXNZKBNFBWLX-DBBYQSBISA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
656.8
MW (Da)
3.80
ALogP
12
HBA
5
HBD
171.7
PSA (Ų)
0.09
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | EC50 | 7.06 | 6.96 | 87.1 | 2 |
| Adenosine receptor A2b CHEMBL255 | EC50 | 6.8 | 6.8 | 158.5 | 1 |
| Adenosine receptor A3 CHEMBL256 | EC50 | 6.39 | 6.39 | 407.4 | 1 |
| Adenosine receptor A2a CHEMBL251 | EC50 | 6.36 | 6.36 | 436.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | EC50 | = | 87.1 | nM | 7.06 | Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as intracel... | 29446948 |
| Adenosine receptor A1 | EC50 | = | 138.04 | nM | 6.86 | Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as inhibiti... | 29446948 |
| Adenosine receptor A2b | EC50 | = | 158.49 | nM | 6.8 | Agonist activity at human A2BAR expressed in FlpIn-CHO cells assessed as inhibit... | 29446948 |
| Adenosine receptor A3 | EC50 | = | 407.38 | nM | 6.39 | Agonist activity at human A3AR expressed in FlpIn-CHO cells assessed as inhibiti... | 29446948 |
| Adenosine receptor A2a | EC50 | = | 436.52 | nM | 6.36 | 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