Compound Detail
CHEMBL5556786
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Basic Information
| ChEMBL ID | CHEMBL5556786 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZFDOHGIJGPRTHY-UHFFFAOYSA-N |
| Parent Compound | CHEMBL6070569 |
| Active Moiety | CHEMBL6070569 |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
353.5
MW (Da)
3.32
ALogP
3
HBA
1
HBD
45.2
PSA (Ų)
0.84
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.18
IC50 1 meas. best 4.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor subunit alpha-9 CHEMBL2184 | EC50 | 6.18 | 6.18 | 660.0 | 1 |
| Neuronal acetylcholine receptor; alpha9/alpha10 CHEMBL2109238 | EC50 | 6.01 | 6.01 | 980.0 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492 | EC50 | 5.19 | 5.19 | 6400.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor subunit alpha-9 | EC50 | = | 660.0 | nM | 6.18 | Agonist activity at alpha9 nAChR (unknown origin) | 38748608 |
| Neuronal acetylcholine receptor; alpha9/alpha10 | EC50 | = | 980.0 | nM | 6.01 | Agonist activity at alpha9alpha10 nAChR (unknown origin) | 38748608 |
| Neuronal acetylcholine receptor subunit alpha-7 | EC50 | = | 6400.0 | nM | 5.19 | Agonist activity at alpha7 nAChR (unknown origin) | 38748608 |
| Unchecked | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of ATP-mediated IL-1beta release in LPS primed BzATP induced monocyti... | 38748608 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38748608 | 10.1021/acs.jmedchem.3c02429 | Unchecked | 6 |
| 38748608 | 10.1021/acs.jmedchem.3c02429 | Neuronal acetylcholine receptor subunit alpha-7 | 3 |
| 38748608 | 10.1021/acs.jmedchem.3c02429 | Neuronal acetylcholine receptor subunit alpha-9 | 2 |
| 38748608 | 10.1021/acs.jmedchem.3c02429 | Neuronal acetylcholine receptor; alpha9/alpha10 | 2 |
| 38748608 | 10.1021/acs.jmedchem.3c02429 | THP-1 | 1 |
Data from ChEMBL 36 via Core Engine