Compound Detail
CHEMBL414023
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Basic Information
| ChEMBL ID | CHEMBL414023 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XEVZWKHGVYHGAM-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
286.7
MW (Da)
2.90
ALogP
6
HBA
1
HBD
76.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.58
IC50 2 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; anion channel CHEMBL1907607 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.58 | 6.58 | 260.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 5.4 | 5.4 | 3950.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.36 | 5.36 | 4380.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; anion channel | IC50 | = | 0.6 | nM | 9.22 | Binding affinity at Benzodiazepine receptor of rat forebrain by [3H]- flunitraze... | 1846920 |
| Adenosine receptor A3 | Ki | = | 260.0 | nM | 6.58 | In vitro binding affinity at human Adenosine A3 receptor from HEK293 cells by [1... | 8863790 |
| Adenosine receptor A1 | Ki | = | 3950.0 | nM | 5.4 | Displacement of [3H]-(R)-PIA from Adenosine A1 receptor of rat cerebral cortex m... | 8863790 |
| Adenosine receptor A2a | Ki | = | 4380.0 | nM | 5.36 | Displacement of [3H]-CGH 21680 from Adenosine A2A receptor of rat striatal membr... | 8863790 |
| Adenosine receptor A1 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of binding towards adenosine A1 receptor using [3H]N-cyclohexyladenos... | 3361572 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8863790 | 10.1021/jm960482i | Unchecked | 2 |
| 1846920 | 10.1021/jm00105a044 | GABA-A receptor; anion channel | 2 |
| 8863790 | 10.1021/jm960482i | Adenosine receptor A1 | 1 |
| 8863790 | 10.1021/jm960482i | Adenosine receptor A2a | 1 |
| 8863790 | 10.1021/jm960482i | Adenosine receptor A3 | 1 |
| 9667972 | 10.1021/jm980094b | Adenosine receptor A2b | 1 |
| 3361572 | 10.1021/jm00400a022 | Adenosine receptor A1 | 1 |
| 3361572 | 10.1021/jm00400a022 | Adenosine A2 receptor | 1 |
| 3361572 | 10.1021/jm00400a022 | Cavia porcellus | 1 |
| 36346705 | 10.1021/acs.jmedchem.2c01199 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine