Compound Detail
CHEMBL4760430
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCC3(CCNC3)C2)cc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4760430 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXWPVAOXWOMXBP-DSPABWSOSA-N |
| Parent Compound | CHEMBL4803054 |
| Active Moiety | CHEMBL4803054 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
498.7
MW (Da)
5.19
ALogP
5
HBA
3
HBD
65.0
PSA (Ų)
0.34
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen-related receptor gamma CHEMBL4245 | IC50 | 6.49 | 6.49 | 326.0 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen-related receptor gamma | IC50 | = | 326.0 | nM | 6.49 | Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein P... | 27805390 |
| Estrogen receptor | IC50 | = | 5600.0 | nM | 5.25 | Binding affinity to GST-tagged ERalpha LBD (unknown origin) using fluorescein PG... | 27805390 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27805390 | 10.1021/acs.jmedchem.6b01204 | Estrogen-related receptor gamma | 2 |
| 27805390 | 10.1021/acs.jmedchem.6b01204 | Steroid hormone receptor ERR1 | 1 |
| 27805390 | 10.1021/acs.jmedchem.6b01204 | Steroid hormone receptor ERR2 | 1 |
| 27805390 | 10.1021/acs.jmedchem.6b01204 | Estrogen receptor | 1 |
Data from ChEMBL 36 via Core Engine