Compound Detail
CHEMBL195560
ISOPHENOXODIOL 🧪 Phase III
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🧪 Phase III
Basic Information
| ChEMBL ID | CHEMBL195560 |
| Name | ISOPHENOXODIOL |
| Phase | Phase III |
| Structure Type | MOL |
| InChI Key | QCNUDDPWPNUALZ-UHFFFAOYSA-N |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
1
Known Names
5
Indications
Molecular Properties
240.3
MW (Da)
3.07
ALogP
3
HBA
2
HBD
49.7
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Indications
Fallopian Tube Neoplasms Ovarian Neoplasms Peritoneal Neoplasms Peritoneal Neoplasms Prostatic Neoplasms, Castration-Resistant
Activity Summary
IC50 8 meas. best 6.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL2724 | IC50 | 6.63 | 6.63 | 234.4 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 6.17 | 6.17 | 680.0 | 4 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.08 | 5.08 | 8400.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.45 | 4.45 | 35600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 234.42 | nM | 6.63 | Displacement of [3H]estradiol from rat uterine cytosolic estrogen receptor | 22377671 |
| Estrogen receptor beta | IC50 | = | 680.0 | nM | 6.17 | Binding affinity for human Estrogen receptor beta | 15887952 |
| Estrogen receptor beta | IC50 | = | 680.0 | nM | 6.17 | Binding affinity for human Estrogen receptor beta | 15887952 |
| Estrogen receptor beta | IC50 | = | 680.0 | nM | 6.17 | Binding Assay: The binding affinity and selectivity of candidate molecules yield... | - |
| Estrogen receptor beta | IC50 | = | 680.0 | nM | 6.17 | Binding Assay: The binding affinity and selectivity of candidate molecules yield... | - |
| NON-PROTEIN TARGET | IC50 | = | 8400.0 | nM | 5.08 | Antiproliferative effects against human SHEP cells after 72 hrs by Alamar blue a... | 26432036 |
| MDA-MB-231 | IC50 | = | 35600.0 | nM | 4.45 | Antiproliferative effects against human MDA-MB-231 cells after 72 hrs by Alamar ... | 26432036 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15887952 | 10.1021/jm0490538 | Estrogen receptor | 4 |
| 15887952 | 10.1021/jm0490538 | Estrogen receptor beta | 2 |
| 22377671 | 10.1016/j.bmc.2012.02.008 | Aorta | 2 |
| 26432036 | 10.1016/j.bmcl.2015.09.027 | ADMET | 2 |
| 22377671 | 10.1016/j.bmc.2012.02.008 | Estrogen receptor | 1 |
| 26432036 | 10.1016/j.bmcl.2015.09.027 | MDA-MB-231 | 1 |
| 26432036 | 10.1016/j.bmcl.2015.09.027 | NON-PROTEIN TARGET | 1 |
| 26432036 | 10.1016/j.bmcl.2015.09.027 | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine