Compound Detail
CHEMBL5555218
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL5555218 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TYKIRTIGTHHZSX-UHFFFAOYSA-N |
| Parent Compound | CHEMBL6070794 |
| Active Moiety | CHEMBL6070794 |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
339.5
MW (Da)
2.93
ALogP
3
HBA
1
HBD
45.2
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.32
IC50 1 meas. best 5.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha9/alpha10 CHEMBL2109238 | EC50 | 6.32 | 6.32 | 480.0 | 1 |
| Neuronal acetylcholine receptor subunit alpha-9 CHEMBL2184 | EC50 | 6.29 | 6.29 | 510.0 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492 | EC50 | 5.21 | 5.21 | 6100.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha9/alpha10 | EC50 | = | 480.0 | nM | 6.32 | Agonist activity at human alpha9alpha10 nAChR expressed as xenopus laevis oocyte... | 38748608 |
| Neuronal acetylcholine receptor subunit alpha-9 | EC50 | = | 510.0 | nM | 6.29 | Agonist activity at human alpha9 nAChR expressed as xenopus laevis oocytes asses... | 38748608 |
| Neuronal acetylcholine receptor subunit alpha-7 | EC50 | = | 6100.0 | nM | 5.21 | Partial agonist activity at human alpha7 nAChR expressed as xenopus laevis oocyt... | 38748608 |
| Unchecked | IC50 | = | 9000.0 | nM | 5.05 | 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 | ADMET | 15 |
| 38748608 | 10.1021/acs.jmedchem.3c02429 | Unchecked | 9 |
| 38748608 | 10.1021/acs.jmedchem.3c02429 | Neuronal acetylcholine receptor subunit alpha-9 | 3 |
| 38748608 | 10.1021/acs.jmedchem.3c02429 | Neuronal acetylcholine receptor; alpha9/alpha10 | 3 |
| 38748608 | 10.1021/acs.jmedchem.3c02429 | Neuronal acetylcholine receptor subunit alpha-7 | 3 |
| 38748608 | 10.1021/acs.jmedchem.3c02429 | Mus musculus | 3 |
| 38748608 | 10.1021/acs.jmedchem.3c02429 | Neuronal acetylcholine receptor; alpha4/beta2 | 2 |
| 38748608 | 10.1021/acs.jmedchem.3c02429 | Neuronal acetylcholine receptor; alpha3/beta4 | 2 |
| 38748608 | 10.1021/acs.jmedchem.3c02429 | THP-1 | 1 |
| 38748608 | 10.1021/acs.jmedchem.3c02429 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine