Compound Detail
CHEMBL5203282
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Cc1cc(C(=O)C2=C(c3ccc(O)cc3)COc3cc(O)ccc32)ccc1OCCN1C=Cc2cccnc2C1
Basic Information
| ChEMBL ID | CHEMBL5203282 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IWMRBSFBFQITCE-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
532.6
MW (Da)
5.85
ALogP
7
HBA
2
HBD
92.1
PSA (Ų)
0.29
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 8.98 | 8.98 | 1.1 | 1 |
| MCF7 CHEMBL387 | IC50 | 8.9 | 8.9 | 1.2 | 1 |
| Ishikawa CHEMBL614649 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 7.5 | 7.5 | 31.2 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 7.16 | 7.16 | 69.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 0.24 | nM | Homo sapiens |
| Ka | 39.26 | nM | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 1.05 | nM | 8.98 | Antagonist activity at ERalpha (unknown origin) | 34710747 |
| MCF7 | IC50 | = | 1.25 | nM | 8.9 | Antiproliferative activity against human MCF7 cells | 34710747 |
| Ishikawa | IC50 | = | 1.41 | nM | 8.85 | Antiproliferative activity against human Ishikawa cells | 34710747 |
| MDA-MB-231 | IC50 | = | 31.23 | nM | 7.5 | Antiproliferative activity against human MDA-MB-231 cells | 34710747 |
| Estrogen receptor beta | IC50 | = | 69.88 | nM | 7.16 | Antagonist activity at ERbeta (unknown origin) | 34710747 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34710747 | 10.1016/j.ejmech.2021.113869 | Estrogen receptor | 8 |
| 34710747 | 10.1016/j.ejmech.2021.113869 | MCF7 | 8 |
| 34710747 | 10.1016/j.ejmech.2021.113869 | Estrogen receptor beta | 3 |
| 34710747 | 10.1016/j.ejmech.2021.113869 | Unchecked | 2 |
| 34710747 | 10.1016/j.ejmech.2021.113869 | MDA-MB-231 | 1 |
| 34710747 | 10.1016/j.ejmech.2021.113869 | MRC5 | 1 |
| 34710747 | 10.1016/j.ejmech.2021.113869 | Progesterone receptor | 1 |
| 34710747 | 10.1016/j.ejmech.2021.113869 | Ishikawa | 1 |
Data from ChEMBL 36 via Core Engine