Compound Detail
CHEMBL4580482
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Basic Information
| ChEMBL ID | CHEMBL4580482 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RPMARRQIRRJWEZ-UHFFFAOYSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
285.6
MW (Da)
5.85
ALogP
1
HBA
0
HBD
13.1
PSA (Ų)
0.50
QED
1
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.31
Kd 2 meas. best 9.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aryl hydrocarbon receptor CHEMBL3201 | Kd | 9.89 | 9.89 | 0.1 | 2 |
| Aryl hydrocarbon receptor CHEMBL3201 | EC50 | 7.31 | 7.31 | 49.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aryl hydrocarbon receptor | Kd | = | 0.13 | nM | 9.89 | Binding affinity to AhR (unknown origin) | 31727470 |
| Aryl hydrocarbon receptor | Kd | = | 0.13 | nM | 9.89 | Binding affinity to AhR (unknown origin) assessed as dissociation constant | 36274276 |
| Aryl hydrocarbon receptor | EC50 | = | 49.0 | nM | 7.31 | Binding affinity to AhR (unknown origin) relative to TCDD | 31727470 |
| Aryl hydrocarbon receptor | EC50 | = | 49.0 | nM | 7.31 | Modulator activity at AhR (unknown origin) | 36274276 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31727470 | 10.1016/j.ejmech.2019.111842 | Aryl hydrocarbon receptor | 2 |
| 36274276 | 10.1016/j.ejmech.2022.114845 | Aryl hydrocarbon receptor | 2 |
Data from ChEMBL 36 via Core Engine