Compound Detail
CHEMBL4105473
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(NCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccc(-c2scc(C(=O)c3ccccc3)c2-c2cccc(C(F)(F)F)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL4105473 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IFIOYCIYNUYHOU-YXZGYBPRSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
800.9
MW (Da)
6.49
ALogP
12
HBA
5
HBD
171.7
PSA (Ų)
0.06
QED
3
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | EC50 | 6.96 | 6.605 | 109.7 | 2 |
| Adenosine receptor A2b CHEMBL255 | EC50 | 6.83 | 6.83 | 147.9 | 1 |
| Adenosine receptor A2a CHEMBL251 | EC50 | 5.54 | 5.54 | 2884.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | EC50 | = | 109.65 | nM | 6.96 | Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as inhibiti... | 29446948 |
| Adenosine receptor A2b | EC50 | = | 147.91 | nM | 6.83 | Agonist activity at human A2BAR expressed in FlpIn-CHO cells assessed as inhibit... | 29446948 |
| Adenosine receptor A1 | EC50 | = | 562.34 | nM | 6.25 | Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as intracel... | 29446948 |
| Adenosine receptor A2a | EC50 | = | 2884.03 | nM | 5.54 | 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