Compound Detail
CHEMBL3581641
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Basic Information
| ChEMBL ID | CHEMBL3581641 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PAAUSJRJCJHNJT-LVMHYTKUSA-N |
2
Targets
6
Activities
2
Assay Types
3
PK Parameters
8
Publications
0
Known Names
Molecular Properties
394.5
MW (Da)
6.03
ALogP
2
HBA
2
HBD
66.0
PSA (Ų)
0.31
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.59
IC50 3 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | EC50 | 8.59 | 8.555 | 2.6 | 2 |
| MCF7 CHEMBL387 | EC50 | 8.59 | 8.59 | 2.6 | 1 |
| MCF7 CHEMBL387 | IC50 | 8.22 | 8.1667 | 6.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 240000.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 5800.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 5800.0 | ng.hr.mL-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | EC50 | = | 2.6 | nM | 8.59 | Decrease in estrogen receptor alpha level in human MCF7 cells after 4 hrs by in-... | 26463130 |
| Estrogen receptor | EC50 | = | 2.6 | nM | 8.59 | Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI med... | 30587451 |
| Estrogen receptor | EC50 | = | 3.0 | nM | 8.52 | Induction of estrogen receptor-alpha degradation in human MCF7 cells after 4 hrs... | 25879485 |
| MCF7 | IC50 | = | 6.0 | nM | 8.22 | Cytotoxicity against human MCF7 cells assessed as cell viability after 5 days by... | 25879485 |
| MCF7 | IC50 | = | 7.2 | nM | 8.14 | Cytotoxicity against human MCF7 cells assessed as decrease in cell viability aft... | 26463130 |
| MCF7 | IC50 | = | 7.2 | nM | 8.14 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 30587451 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26463130 | 10.1016/j.bmcl.2015.09.074 | MCF7 | 3 |
| 25879485 | 10.1021/acs.jmedchem.5b00054 | Estrogen receptor | 2 |
| 25879485 | 10.1021/acs.jmedchem.5b00054 | Mus musculus | 2 |
| 25879485 | 10.1021/acs.jmedchem.5b00054 | Rattus norvegicus | 2 |
| 30587451 | 10.1016/j.bmcl.2018.12.042 | Estrogen receptor | 2 |
| 25879485 | 10.1021/acs.jmedchem.5b00054 | MCF7 | 1 |
| 26463130 | 10.1016/j.bmcl.2015.09.074 | Mus musculus | 1 |
| 30587451 | 10.1016/j.bmcl.2018.12.042 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine