Compound Detail
CHEMBL472031
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Basic Information
| ChEMBL ID | CHEMBL472031 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUDXFBWDXVNRKF-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
284.3
MW (Da)
4.77
ALogP
1
HBA
2
HBD
48.6
PSA (Ų)
0.43
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.69
Kd 1 meas. best 10.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aryl hydrocarbon receptor CHEMBL3201 | Kd | 10.15 | 10.15 | 0.1 | 1 |
| Aryl hydrocarbon receptor CHEMBL3201 | EC50 | 8.69 | 6.865 | 2.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aryl hydrocarbon receptor | Kd | = | 0.07 | nM | 10.15 | Binding affinity to AhR (unknown origin) assessed as dissociation constant | 36274276 |
| Aryl hydrocarbon receptor | EC50 | = | 2.04 | nM | 8.69 | Agonist activity at AhR in human HepG2 cells assessed as induction of CYP1A1 exp... | 31952965 |
| Aryl hydrocarbon receptor | EC50 | = | 9060.0 | nM | 5.04 | Agonist activity at AhR in human HepG2 cells assessed as induction of AhR transc... | 32971427 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31952965 | 10.1016/j.bmcl.2020.126959 | Aryl hydrocarbon receptor | 5 |
| 32971427 | 10.1016/j.ejmech.2020.112777 | Aryl hydrocarbon receptor | 2 |
| 34263170 | 10.1039/d1md00021g | Aryl hydrocarbon receptor | 2 |
| 36459434 | 10.1021/acs.jmedchem.2c00956 | Unchecked | 2 |
| 19186062 | 10.1016/j.bmc.2008.12.072 | Aryl hydrocarbon receptor | 1 |
| 36274276 | 10.1016/j.ejmech.2022.114845 | Aryl hydrocarbon receptor | 1 |
Data from ChEMBL 36 via Core Engine