Compound Detail
CHEMBL117974
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O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NN3CCC(Sc4ccccc4)CC3)nc(Cl)nc21
Basic Information
| ChEMBL ID | CHEMBL117974 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZWMXNEWPLAOIAZ-WVSUBDOOSA-N |
4
Targets
4
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
511.4
MW (Da)
2.92
ALogP
10
HBA
3
HBD
108.6
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.44
EC50 1 meas. best 4.59
IC50 1 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 8.44 | 8.44 | 3.6 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.94 | 5.94 | 1150.0 | 1 |
| Cavia porcellus CHEMBL369 | EC50 | 4.59 | 4.59 | 25500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1.4 | nM | 8.85 | In vitro inhibition of isoprenaline-stimulated cAMP accumulation in DDT1-MF2 cel... | 10479279 |
| Adenosine receptor A1 | Ki | = | 3.6 | nM | 8.44 | Displacement of [3H]R-PIA from adenosine A1 receptor of Wistar rat forebrain | 10479279 |
| Adenosine receptor A2a | Ki | = | 1150.0 | nM | 5.94 | Displacement of [3H]-CGS- 21680 from adenosine A2A receptor of rat striatal tiss... | 10479279 |
| Cavia porcellus | EC50 | = | 25500.0 | nM | 4.59 | Negative inotropy effect in isolated guinea pig atria. | 10479279 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10479279 | 10.1021/jm960682u | Mus musculus | 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