Compound Detail
CHEMBL3623003
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C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(/C=C/C(=O)O)cc2)N1CC(C)(C)F
Basic Information
| ChEMBL ID | CHEMBL3623003 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYPDMBONKGTBLC-NVEBTIFVSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
406.5
MW (Da)
5.35
ALogP
2
HBA
2
HBD
56.3
PSA (Ų)
0.56
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 9.49 | 9.49 | 0.3 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 9.07 | 8.0467 | 0.9 | 3 |
| Unchecked CHEMBL612545 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Progesterone receptor CHEMBL208 | IC50 | 8.46 | 8.46 | 3.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 0.3236 | nM | 9.49 | Antiproliferative activity against human MCF7 cells | 26407012 |
| Estrogen receptor | IC50 | = | 0.8511 | nM | 9.07 | Antagonist activity at ERalpha receptor in human MCF7 cells | 26407012 |
| Estrogen receptor | IC50 | = | 1.0 | nM | 9.0 | Binding affinity to ERalpha receptor (unknown origin) | 26407012 |
| Unchecked | IC50 | = | 1.0 | nM | 9.0 | LanthaScreen Competitive Binding Assay: Compounds were screened for their abilit... | - |
| Progesterone receptor | IC50 | = | 3.467 | nM | 8.46 | Antagonist activity at progesterone receptor in human MCF cells assessed as estr... | 26407012 |
| Estrogen receptor | IC50 | = | 850.0 | nM | 6.07 | MCF-7 ER Down Regulation Assay: The ability of compounds to down-regulate Estrog... | - |
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