Compound Detail
CHEMBL2112564
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C[C@H](CSc1nc2ccccc2s1)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL2112564 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFEGXMIJIICQBD-SRNJXLPISA-N |
4
Targets
4
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
509.0
MW (Da)
2.29
ALogP
12
HBA
4
HBD
138.4
PSA (Ų)
0.22
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.0
EC50 1 meas. best 5.09
IC50 1 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.51 | 8.51 | 3.1 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 6.2 | 6.2 | 630.0 | 1 |
| Cavia porcellus CHEMBL369 | EC50 | 5.09 | 5.09 | 8200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3.1 | nM | 8.51 | In vitro inhibition of isoprenaline-stimulated cAMP accumulation in DDT1-MF2 cel... | 10479279 |
| Adenosine receptor A1 | Ki | = | 10.0 | nM | 8.0 | Displacement of [3H]R-PIA from adenosine A1 receptor of Wistar rat forebrain | 10479279 |
| Adenosine receptor A2a | Ki | = | 630.0 | nM | 6.2 | Displacement of [3H]-CGS- 21680 from adenosine A2A receptor of rat striatal tiss... | 10479279 |
| Cavia porcellus | EC50 | = | 8200.0 | nM | 5.09 | Negative inotropy effect in isolated guinea pig atria. | 10479279 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10479279 | 10.1021/jm960682u | Rattus norvegicus | 6 |
| 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 |
Data from ChEMBL 36 via Core Engine