Compound Detail
CHEMBL3622999
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C[C@H](CO)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2[nH]c3ccccc3c2C[C@H]1C
Basic Information
| ChEMBL ID | CHEMBL3622999 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RMZIARSKKBFMKY-PFKWOUEDSA-N |
3
Targets
4
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
404.5
MW (Da)
4.23
ALogP
3
HBA
3
HBD
76.6
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 7.65 | 7.65 | 22.4 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 7.33 | 7.245 | 46.8 | 2 |
| Progesterone receptor CHEMBL208 | IC50 | 7.31 | 7.31 | 49.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.091 | - | Rattus norvegicus |
| Fu | 0.046 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 22.39 | nM | 7.65 | Antiproliferative activity against human MCF7 cells | 26407012 |
| Estrogen receptor | IC50 | = | 46.77 | nM | 7.33 | Antagonist activity at ERalpha receptor in human MCF7 cells | 26407012 |
| Progesterone receptor | IC50 | = | 48.98 | nM | 7.31 | Antagonist activity at progesterone receptor in human MCF cells assessed as estr... | 26407012 |
| Estrogen receptor | IC50 | = | 69.18 | nM | 7.16 | Binding affinity to ERalpha receptor (unknown origin) | 26407012 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26407012 | 10.1021/acs.jmedchem.5b00984 | No relevant target | 2 |
| 26407012 | 10.1021/acs.jmedchem.5b00984 | Progesterone receptor | 2 |
| 26407012 | 10.1021/acs.jmedchem.5b00984 | Estrogen receptor | 2 |
| 26407012 | 10.1021/acs.jmedchem.5b00984 | Plasma | 2 |
| 26407012 | 10.1021/acs.jmedchem.5b00984 | Hepatocyte | 2 |
| 26407012 | 10.1021/acs.jmedchem.5b00984 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine