Compound Detail
CHEMBL512216
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Basic Information
| ChEMBL ID | CHEMBL512216 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JYLPPQVMEIEYRY-UHFFFAOYSA-N |
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
271.3
MW (Da)
0.94
ALogP
5
HBA
2
HBD
80.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.63
Ki 2 meas. best 6.54
IC50 1 meas. best 5.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | Ki | 6.54 | 6.54 | 288.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.83 | 5.83 | 1470.0 | 1 |
| Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase CHEMBL1741212 | IC50 | 5.02 | 5.02 | 9540.0 | 1 |
| Endoribonuclease toxin MazF CHEMBL1795096 | EC50 | 4.63 | 4.55 | 23300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | Ki | = | 288.0 | nM | 6.54 | Displacement of [3H]DPCPX from human cloned adenosine A2B receptor expressed in ... | 18938084 |
| Adenosine receptor A2a | Ki | = | 1470.0 | nM | 5.83 | Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed ... | 18938084 |
| Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase | IC50 | = | 9540.0 | nM | 5.02 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... | - |
| Endoribonuclease toxin MazF | EC50 | = | 23300.0 | nM | 4.63 | PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activ... | - |
| Endoribonuclease toxin MazF | EC50 | = | 33800.0 | nM | 4.47 | PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18938084 | 10.1016/j.bmc.2008.09.067 | Adenosine receptor A2b | 1 |
| 18938084 | 10.1016/j.bmc.2008.09.067 | Adenosine receptor A2a | 1 |
| 18938084 | 10.1016/j.bmc.2008.09.067 | Unchecked | 1 |
| 18938084 | 10.1016/j.bmc.2008.09.067 | Adenosine receptor A1 | 1 |
| 18938084 | 10.1016/j.bmc.2008.09.067 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine