Compound Detail
CHEMBL3622992
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Basic Information
| ChEMBL ID | CHEMBL3622992 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KJENGQHGPDRMLH-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
326.8
MW (Da)
3.76
ALogP
2
HBA
2
HBD
39.3
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 5.93 | 5.81 | 1174.9 | 2 |
| Progesterone receptor CHEMBL208 | IC50 | 5.57 | 5.57 | 2691.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.045 | - | Rattus norvegicus |
| Fu | - | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 1174.9 | nM | 5.93 | Antagonist activity at ERalpha receptor in human MCF7 cells | 26407012 |
| Estrogen receptor | IC50 | = | 2041.74 | nM | 5.69 | Binding affinity to ERalpha receptor (unknown origin) | 26407012 |
| Progesterone receptor | IC50 | = | 2691.53 | nM | 5.57 | 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 | 3 |
| 26407012 | 10.1021/acs.jmedchem.5b00984 | Plasma | 2 |
| 26407012 | 10.1021/acs.jmedchem.5b00984 | No relevant target | 2 |
| 26407012 | 10.1021/acs.jmedchem.5b00984 | Estrogen receptor | 2 |
| 26407012 | 10.1021/acs.jmedchem.5b00984 | Hepatocyte | 2 |
| 26407012 | 10.1021/acs.jmedchem.5b00984 | MCF7 | 1 |
| 26407012 | 10.1021/acs.jmedchem.5b00984 | Androgen receptor | 1 |
| 26407012 | 10.1021/acs.jmedchem.5b00984 | Glucocorticoid receptor | 1 |
Data from ChEMBL 36 via Core Engine