Compound Detail
CHEMBL3623002
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CC(C)CN1[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)c2[nH]c3ccccc3c2C[C@H]1C
Basic Information
| ChEMBL ID | CHEMBL3623002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MIRYPYUKFAXFFQ-JTPUKKJKSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
424.5
MW (Da)
5.54
ALogP
2
HBA
2
HBD
56.3
PSA (Ų)
0.53
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 9.64 | 9.64 | 0.2 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 9.38 | 9.265 | 0.4 | 2 |
| Progesterone receptor CHEMBL208 | IC50 | 9.08 | 9.08 | 0.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 0.2291 | nM | 9.64 | Antiproliferative activity against human MCF7 cells | 26407012 |
| Estrogen receptor | IC50 | = | 0.4169 | nM | 9.38 | Antagonist activity at ERalpha receptor in human MCF7 cells | 26407012 |
| Estrogen receptor | IC50 | = | 0.7079 | nM | 9.15 | Binding affinity to ERalpha receptor (unknown origin) | 26407012 |
| Progesterone receptor | IC50 | = | 0.8318 | nM | 9.08 | Antagonist activity at progesterone receptor in human MCF cells assessed as estr... | 26407012 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26407012 | 10.1021/acs.jmedchem.5b00984 | Progesterone receptor | 2 |
| 26407012 | 10.1021/acs.jmedchem.5b00984 | Estrogen receptor | 2 |
| 26407012 | 10.1021/acs.jmedchem.5b00984 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine