Compound Detail
CHEMBL5829633
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CC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(NCS(C)(=O)=O)cc3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL5829633 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FVYTYSVBYDJFIY-MVJHLKBCSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
547.8
MW (Da)
5.36
ALogP
6
HBA
2
HBD
72.9
PSA (Ų)
0.31
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen-related receptor gamma CHEMBL4245 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 6.38 | 6.38 | 413.0 | 1 |
| Steroid hormone receptor ERR1 CHEMBL3429 | IC50 | 5.37 | 5.37 | 4318.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen-related receptor gamma | IC50 | = | 26.0 | nM | 7.58 | Binding Assay: ERRγ: The arylethene derivative of the present invention was sequ... | - |
| Unchecked | IC50 | = | 70.0 | nM | 7.16 | Binding Assay: ERRα/ERRβ/ERα : In an ERR beta binding assay, GST-bound ERR alpha... | - |
| Estrogen receptor | IC50 | = | 413.0 | nM | 6.38 | Binding Assay: ERRα/ERRβ/ERα : In an ERR beta binding assay, GST-bound ERR alpha... | - |
| Steroid hormone receptor ERR1 | IC50 | = | 4318.0 | nM | 5.37 | Binding Assay: ERRα/ERRβ/ERα : In an ERR beta binding assay, GST-bound ERR alpha... | - |
Data from ChEMBL 36 via Core Engine