Compound Detail
CHEMBL4761289
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O=C(/C=C/c1ccc(C(=C2CCCCC2)c2ccc(O)cc2)cc1)NCCCCNC(=O)/C=C/c1ccc(C(=C2CCCCC2)c2ccc(O)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4761289 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BUSAXNKMKUFHQL-LTTYKRRRSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
721.0
MW (Da)
10.37
ALogP
4
HBA
4
HBD
98.7
PSA (Ų)
0.08
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 9.38 | 8.215 | 0.4 | 2 |
| Estrogen receptor beta CHEMBL242 | IC50 | 7.8 | 7.53 | 15.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 0.42 | nM | 9.38 | Displacement of fluorescent-labelled E2 from recombinant human GST-tagged ERalph... | 32169784 |
| Estrogen receptor beta | IC50 | = | 15.7 | nM | 7.8 | Displacement of fluorescent-labelled E2 from recombinant human GST-tagged ERbeta... | 32169784 |
| Estrogen receptor beta | IC50 | = | 54.8 | nM | 7.26 | Antagonist activity at ERbeta (unknown origin) expressed in human U2OS cells ass... | 32169784 |
| Estrogen receptor | IC50 | = | 88.3 | nM | 7.05 | Antagonist activity at ERalpha (unknown origin) expressed in human U2OS cells as... | 32169784 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32169784 | 10.1016/j.ejmech.2020.112191 | Estrogen receptor | 6 |
| 32169784 | 10.1016/j.ejmech.2020.112191 | Estrogen receptor beta | 6 |
| 32169784 | 10.1016/j.ejmech.2020.112191 | ADMET | 2 |
| 32169784 | 10.1016/j.ejmech.2020.112191 | Unchecked | 1 |
| 32169784 | 10.1016/j.ejmech.2020.112191 | No relevant target | 1 |
| 32169784 | 10.1016/j.ejmech.2020.112191 | MCF7 | 1 |
| 32169784 | 10.1016/j.ejmech.2020.112191 | COS-7 | 1 |
Data from ChEMBL 36 via Core Engine