Compound Detail
CHEMBL520107
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Basic Information
| ChEMBL ID | CHEMBL520107 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXLGPGWHIIHRHH-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
469.6
MW (Da)
5.79
ALogP
6
HBA
2
HBD
70.8
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.1
Ki 2 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | Ki | 8.57 | 8.57 | 2.7 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Marburgvirus CHEMBL4296577 | IC50 | 5.92 | 5.92 | 1190.0 | 1 |
| Zaire ebolavirus CHEMBL4513181 | IC50 | 5.88 | 5.88 | 1310.0 | 1 |
| Estrogen receptor beta CHEMBL242 | Ki | 5.75 | 5.75 | 1800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | Ki | = | 2.7 | nM | 8.57 | Inhibition of ERalpha in human MCF7 cells | 31129450 |
| Estrogen receptor | IC50 | = | 80.0 | nM | 7.1 | Antagonist activity at human ERalpha receptor expressed in HEC1 cells assessed a... | 19014882 |
| Marburgvirus | IC50 | = | 1190.0 | nM | 5.92 | Antiviral activity against pseudotyped Marburgvirus-Musoke infected in human A54... | 32886512 |
| Zaire ebolavirus | IC50 | = | 1310.0 | nM | 5.88 | Antiviral activity against pseudotyped Ebola virus - Mayinga, Zaire infected in ... | 32886512 |
| Estrogen receptor beta | Ki | = | 1800.0 | nM | 5.75 | Inhibition of ERbeta in human MCF7 cells | 31129450 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19014882 | 10.1016/j.bmcl.2008.11.006 | Estrogen receptor | 2 |
| 31129450 | 10.1016/j.ejmech.2019.05.023 | Estrogen receptor | 2 |
| 31129450 | 10.1016/j.ejmech.2019.05.023 | Estrogen receptor beta | 2 |
| 32886512 | 10.1021/acs.jmedchem.0c01001 | Unchecked | 2 |
| 19014882 | 10.1016/j.bmcl.2008.11.006 | Estrogen receptor beta | 1 |
| 19014882 | 10.1016/j.bmcl.2008.11.006 | Unchecked | 1 |
| 22464681 | 10.1016/j.bmc.2012.03.012 | Estrogen receptor beta | 1 |
| 22464681 | 10.1016/j.bmc.2012.03.012 | Estrogen receptor | 1 |
| 32886512 | 10.1021/acs.jmedchem.0c01001 | Zaire ebolavirus | 1 |
| 32886512 | 10.1021/acs.jmedchem.0c01001 | Marburgvirus | 1 |
Data from ChEMBL 36 via Core Engine