Compound Detail
CHEMBL424829
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Basic Information
| ChEMBL ID | CHEMBL424829 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKRDHOHXRPHWRL-UHFFFAOYSA-N |
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
284.3
MW (Da)
2.88
ALogP
5
HBA
2
HBD
79.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor beta CHEMBL242 | IC50 | 7.24 | 5.728 | 58.2 | 5 |
| Casein kinase II CHEMBL2095191 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor beta | IC50 | = | 58.2 | nM | 7.24 | Displacement of EL red from human full-length ER-beta expressed in baculovirus e... | 35964426 |
| Casein kinase II | IC50 | = | 250.0 | nM | 6.6 | Inhibition of recombinant human CK2 using RRRDDDSDDD as substrate after 20 mins ... | 24011954 |
| Estrogen receptor beta | IC50 | = | 4480.0 | nM | 5.35 | Binding affinity for human Estrogen receptor beta | 15887952 |
| Estrogen receptor beta | IC50 | = | 4480.0 | nM | 5.35 | Binding affinity for human Estrogen receptor beta | 15887952 |
| Estrogen receptor beta | IC50 | = | 4480.0 | nM | 5.35 | Binding Assay: The binding affinity and selectivity of candidate molecules yield... | - |
| Estrogen receptor beta | IC50 | = | 4480.0 | nM | 5.35 | Binding Assay: The binding affinity and selectivity of candidate molecules yield... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15887952 | 10.1021/jm0490538 | Estrogen receptor | 4 |
| 15887952 | 10.1021/jm0490538 | Estrogen receptor beta | 2 |
| 24011954 | 10.1016/j.bmc.2013.08.013 | Casein kinase II | 1 |
| 35964426 | 10.1016/j.ejmech.2022.114658 | Estrogen receptor | 1 |
| 35964426 | 10.1016/j.ejmech.2022.114658 | Estrogen receptor beta | 1 |
Data from ChEMBL 36 via Core Engine