Compound Detail
CHEMBL4803239
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OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2C[C@H]3C[C@H]3[C@H]2CO)cc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4803239 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTNLGSPOQMFYKD-UBOZUKHVSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
485.6
MW (Da)
4.82
ALogP
5
HBA
3
HBD
73.2
PSA (Ų)
0.34
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen-related receptor gamma CHEMBL4245 | IC50 | 7.08 | 7.08 | 83.0 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 6.56 | 6.56 | 276.0 | 1 |
| Steroid hormone receptor ERR2 CHEMBL3751 | IC50 | 5.06 | 5.06 | 8800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen-related receptor gamma | IC50 | = | 83.0 | nM | 7.08 | Binding Assay: In an ERR alpha binding assay, GST-bound ERR alpha LBD was used, ... | - |
| Estrogen receptor | IC50 | = | 276.0 | nM | 6.56 | Binding Assay: In an ERR alpha binding assay, GST-bound ERR alpha LBD was used, ... | - |
| Steroid hormone receptor ERR2 | IC50 | = | 8800.0 | nM | 5.06 | Binding Assay: In an ERR alpha binding assay, GST-bound ERR alpha LBD was used, ... | - |
Data from ChEMBL 36 via Core Engine