Compound Detail
CHEMBL3961033
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Basic Information
| ChEMBL ID | CHEMBL3961033 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VJRVGNMDZPKEME-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
402.4
MW (Da)
4.05
ALogP
5
HBA
3
HBD
124.3
PSA (Ų)
0.24
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.79
IC50 1 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | EC50 | 6.79 | 6.79 | 164.1 | 1 |
| Estrogen receptor beta CHEMBL242 | EC50 | 6.66 | 6.66 | 218.4 | 1 |
| Aromatase CHEMBL1978 | IC50 | 6.19 | 6.19 | 645.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | EC50 | = | 164.1 | nM | 6.79 | Displacement of fluorescent ES2 from recombinant human ERalpha after 2 hrs in ab... | 27647367 |
| Estrogen receptor beta | EC50 | = | 218.4 | nM | 6.66 | Displacement of fluorescent ES2 from recombinant human ERbeta after 2 hrs in abs... | 27647367 |
| Aromatase | IC50 | = | 645.3 | nM | 6.19 | Inhibition of recombinant human microsomal CYP19 using MFC as substrate measured... | 27647367 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27647367 | 10.1016/j.bmc.2016.08.064 | Aromatase | 2 |
| 27647367 | 10.1016/j.bmc.2016.08.064 | Estrogen receptor | 1 |
| 27647367 | 10.1016/j.bmc.2016.08.064 | Estrogen receptor beta | 1 |
| 27647367 | 10.1016/j.bmc.2016.08.064 | Molecular identity unknown | 1 |
Data from ChEMBL 36 via Core Engine