Compound Detail
CHEMBL3623001
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Basic Information
| ChEMBL ID | CHEMBL3623001 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GQOSNWWDOYAQMT-DMPFGEPASA-N |
3
Targets
4
Activities
1
Assay Types
8
PK Parameters
9
Publications
0
Known Names
Molecular Properties
388.5
MW (Da)
5.26
ALogP
2
HBA
2
HBD
56.3
PSA (Ų)
0.59
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 9.11 | 9.11 | 0.8 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 8.68 | 8.435 | 2.1 | 2 |
| Progesterone receptor CHEMBL208 | IC50 | 8.44 | 8.44 | 3.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 6.2 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 21.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 0.96 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 80.0 | % | Rattus norvegicus |
| F | 86.0 | % | Mus musculus |
| F | 111.0 | % | Canis lupus familiaris |
| Fu | 0.0069 | - | Rattus norvegicus |
| Fu | 0.0051 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 0.7762 | nM | 9.11 | Antiproliferative activity against human MCF7 cells | 26407012 |
| Estrogen receptor | IC50 | = | 2.089 | nM | 8.68 | Antagonist activity at ERalpha receptor in human MCF7 cells | 26407012 |
| Progesterone receptor | IC50 | = | 3.631 | nM | 8.44 | Antagonist activity at progesterone receptor in human MCF cells assessed as estr... | 26407012 |
| Estrogen receptor | IC50 | = | 6.457 | nM | 8.19 | Binding affinity to ERalpha receptor (unknown origin) | 26407012 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26407012 | 10.1021/acs.jmedchem.5b00984 | Rattus norvegicus | 3 |
| 26407012 | 10.1021/acs.jmedchem.5b00984 | Mus musculus | 3 |
| 26407012 | 10.1021/acs.jmedchem.5b00984 | Canis familiaris | 3 |
| 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