Compound Detail
CHEMBL317398
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Basic Information
| ChEMBL ID | CHEMBL317398 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBMKMJLOOAHOKH-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
183.6
MW (Da)
0.60
ALogP
5
HBA
1
HBD
69.6
PSA (Ų)
0.61
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 4.96
IC50 2 meas. best 4.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine A2 receptor CHEMBL2094117 | Ki | 4.96 | 4.88 | 11000.0 | 2 |
| Adenosine receptor A1 CHEMBL318 | Ki | 4.64 | 4.64 | 23000.0 | 1 |
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 4.16 | 4.16 | 70000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.02 | 4.02 | 95400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine A2 receptor | Ki | = | 11000.0 | nM | 4.96 | Binding affinity against adenosine A2 receptor in rat striatum by using [3H]NECA... | 1895305 |
| Adenosine A2 receptor | Ki | = | 16000.0 | nM | 4.8 | Tested for inhibition of rat PC12 adenylate cyclase stimulation by using NECA as... | 1895305 |
| Adenosine receptor A1 | Ki | = | 23000.0 | nM | 4.64 | Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA ... | 1895305 |
| Cyclin-dependent kinase 1 | IC50 | = | 70000.0 | nM | 4.16 | Inhibitory activity against purified cdc2 p34/Cyclin B obtained from M phase ooc... | 9046330 |
| Unchecked | IC50 | = | 95400.0 | nM | 4.02 | Inhibition of ATPgammaS-BODIPY binding to Thermotoga maritima His-tagged HK853 e... | 28933546 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28933546 | 10.1021/acs.jmedchem.7b01066 | Unchecked | 3 |
| 1895305 | 10.1021/jm00113a029 | Adenosine A2 receptor | 2 |
| 28933546 | 10.1021/acs.jmedchem.7b01066 | Heat shock protein HSP 90-alpha | 2 |
| 9046330 | 10.1021/jm960666x | Cyclin-dependent kinase 1 | 1 |
| 1895305 | 10.1021/jm00113a029 | Adenosine receptor A1 | 1 |
| 1895305 | 10.1021/jm00113a029 | ADMET | 1 |
| 1895305 | 10.1021/jm00113a029 | Adenosine receptors; A1 & A2 | 1 |
Data from ChEMBL 36 via Core Engine