Compound Detail
CHEMBL4533964
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Basic Information
| ChEMBL ID | CHEMBL4533964 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NVLGQWAGLGESRS-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
16
PK Parameters
7
Publications
0
Known Names
Molecular Properties
523.6
MW (Da)
6.81
ALogP
6
HBA
1
HBD
59.0
PSA (Ų)
0.24
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.46 | 9.36 | 0.3 | 2 |
| Estrogen receptor CHEMBL206 | IC50 | 8.99 | 8.75 | 1.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1678.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 2292.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 2106.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 3450.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 766.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 778.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 788.77 | nM | Mus musculus |
| Cmax | 1212.76 | nM | Mus musculus |
| Cmax | 3040.49 | nM | Mus musculus |
| F | 21.9 | % | Mus musculus |
| MRT | 6.05 | hr | Mus musculus |
| MRT | 1.07 | hr | Mus musculus |
| T1/2 | 4.48 | hr | Mus musculus |
| T1/2 | 1.68 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.3467 | nM | 9.46 | Antiproliferative activity against human MCF7:5C cells assessed as reduction in ... | 31746603 |
| Unchecked | IC50 | = | 0.5495 | nM | 9.26 | Antiproliferative activity against human MCF7:WS8 cells assessed as reduction in... | 31746603 |
| Estrogen receptor | IC50 | = | 1.023 | nM | 8.99 | Inhibition of ERalpha in human MCF7:WS8 cells assessed as increase in degradatio... | 31746603 |
| Estrogen receptor | IC50 | = | 3.1 | nM | 8.51 | Antagonist activity at ERalpha in human MCF7:WS8 cells incubated for 18 hrs by d... | 31746603 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31746603 | 10.1021/acs.jmedchem.9b01580 | ADMET | 24 |
| 31746603 | 10.1021/acs.jmedchem.9b01580 | Unchecked | 7 |
| 31746603 | 10.1021/acs.jmedchem.9b01580 | Estrogen receptor | 6 |
| 31746603 | 10.1021/acs.jmedchem.9b01580 | T47D | 3 |
| 31746603 | 10.1021/acs.jmedchem.9b01580 | MCF7:TAM1 | 2 |
| 31746603 | 10.1021/acs.jmedchem.9b01580 | Mus musculus | 2 |
| 31746603 | 10.1021/acs.jmedchem.9b01580 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine