Compound Detail
CHEMBL116903
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OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4O)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL116903 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GYWXTRVEUURNEW-QDYOZFCWSA-N |
6
Targets
7
Activities
3
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
351.4
MW (Da)
-1.24
ALogP
10
HBA
5
HBD
145.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.59
EC50 2 meas. best 6.2
Ki 2 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 8.51 | 8.51 | 3.1 | 1 |
| Adenosine receptor A1 CHEMBL226 | IC50 | 8.36 | 8.36 | 4.4 | 1 |
| Adenosine receptor A3 CHEMBL256 | IC50 | 7.56 | 7.56 | 27.5 | 1 |
| Adenosine receptor A1 CHEMBL226 | EC50 | 6.2 | 6.2 | 631.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.89 | 5.89 | 1300.0 | 1 |
| Cavia porcellus CHEMBL369 | EC50 | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2.6 | nM | 8.59 | In vitro inhibition of isoprenaline-stimulated cAMP accumulation in DDT1-MF2 cel... | 10479279 |
| Adenosine receptor A1 | Ki | = | 3.1 | nM | 8.51 | Displacement of [3H]R-PIA from adenosine A1 receptor of Wistar rat forebrain | 10479279 |
| Adenosine receptor A1 | IC50 | = | 4.365 | nM | 8.36 | Agonist activity at human Adenosine A1 receptor transfected in CHO-K1 cells asse... | 26756468 |
| Adenosine receptor A3 | IC50 | = | 27.54 | nM | 7.56 | Agonist activity at human Adenosine A3 receptor transfected in CHO-K1 cells asse... | 26756468 |
| Adenosine receptor A1 | EC50 | = | 630.96 | nM | 6.2 | Agonist activity at human Adenosine A1 receptor expressed in yeast cells coexpre... | 26756468 |
| Adenosine receptor A2a | Ki | = | 1300.0 | nM | 5.89 | Displacement of [3H]-CGS- 21680 from adenosine A2A receptor of rat striatal tiss... | 10479279 |
| Cavia porcellus | EC50 | = | 1500.0 | nM | 5.82 | Negative inotropy effect in isolated guinea pig atria. | 10479279 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26756468 | 10.1021/acs.jmedchem.5b01402 | Adenosine receptor A1 | 6 |
| 26756468 | 10.1021/acs.jmedchem.5b01402 | Adenosine receptor A2a | 3 |
| 26756468 | 10.1021/acs.jmedchem.5b01402 | Adenosine receptor A2b | 3 |
| 10479279 | 10.1021/jm960682u | Mus musculus | 2 |
| 26756468 | 10.1021/acs.jmedchem.5b01402 | Adenosine receptor A3 | 2 |
| 10479279 | 10.1021/jm960682u | Adenosine receptor A1 | 1 |
| 10479279 | 10.1021/jm960682u | Adenosine receptor A2a | 1 |
| 10479279 | 10.1021/jm960682u | Unchecked | 1 |
| 10479279 | 10.1021/jm960682u | Cavia porcellus | 1 |
| 10479279 | 10.1021/jm960682u | Gerbillinae | 1 |
| 10479279 | 10.1021/jm960682u | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine