Compound Detail
CHEMBL2113354
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Basic Information
| ChEMBL ID | CHEMBL2113354 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SFWYWKVSAHDQRB-HBYDGSNJSA-N |
| Parent Compound | CHEMBL328190 |
| Active Moiety | CHEMBL328190 |
3
Targets
6
Activities
2
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
413.6
MW (Da)
5.73
ALogP
3
HBA
1
HBD
32.7
PSA (Ų)
0.56
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.64
EC50 1 meas. best 10.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | EC50 | 10.7 | 10.7 | 0.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 8.51 | 8.455 | 3.1 | 2 |
| Estrogen receptor beta CHEMBL242 | IC50 | 7.89 | 7.755 | 13.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 55.7 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 15.5 | nM | Rattus norvegicus |
| F | 38.0 | % | Rattus norvegicus |
| T1/2 | 5.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | EC50 | = | 0.02 | nM | 10.7 | Effective concentration against MCF-7 breast tumor cells using MCF-7 assay. | 12825935 |
| MCF7 | IC50 | = | 2.3 | nM | 8.64 | Inhibitory concentration against MCF-7 breast tumor cells using MCF-7 assay. | 12825935 |
| Estrogen receptor | IC50 | = | 3.1 | nM | 8.51 | Inhibitory concentration against estrogen receptor alpha using estrogen response... | 12825935 |
| Estrogen receptor | IC50 | = | 4.0 | nM | 8.4 | Inhibitory concentration against estrogen receptor alpha using radioligand bindi... | 12825935 |
| Estrogen receptor beta | IC50 | = | 13.0 | nM | 7.89 | Inhibitory concentration against estrogen receptor 2 using radioligand binding a... | 12825935 |
| Estrogen receptor beta | IC50 | = | 24.0 | nM | 7.62 | Inhibitory concentration against estrogen receptor 2 using estrogen response ele... | 12825935 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12825935 | 10.1021/jm030086h | MCF7 | 3 |
| 12825935 | 10.1021/jm030086h | Rattus norvegicus | 3 |
| 12825935 | 10.1021/jm030086h | Estrogen receptor | 2 |
| 12825935 | 10.1021/jm030086h | Estrogen receptor beta | 2 |
| 12825935 | 10.1021/jm030086h | ADMET | 1 |
Data from ChEMBL 36 via Core Engine