Compound Detail
CHEMBL1782331
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Basic Information
| ChEMBL ID | CHEMBL1782331 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKSBPFMNOJWYSB-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
256.4
MW (Da)
4.20
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.62
EC50 2 meas. best 6.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 7.62 | 7.1725 | 24.0 | 4 |
| Estrogen receptor beta CHEMBL242 | IC50 | 7.03 | 7.03 | 93.0 | 1 |
| Estrogen receptor CHEMBL206 | EC50 | 6.74 | 6.74 | 181.0 | 1 |
| Bovine viral diarrhea virus 1 CHEMBL612571 | EC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 24.0 | nM | 7.62 | Binding affinity to GST-tagged human ER alpha ligand-binding domain by TR-FRET a... | 30940565 |
| Estrogen receptor | IC50 | = | 86.0 | nM | 7.07 | Antagonist activity at human Gal4-ERalpha assessed as inhibition of 17beta-estra... | 23768907 |
| Estrogen receptor | IC50 | = | 86.0 | nM | 7.07 | Antagonist activity at FLAG-tagged ERalpha (unknown origin) expressed in HEK293 ... | 30940565 |
| Estrogen receptor beta | IC50 | = | 93.0 | nM | 7.03 | Antagonist activity at human Gal4-ERbeta assessed as inhibition of 17beta-estrad... | 23768907 |
| Estrogen receptor | IC50 | = | 118.0 | nM | 6.93 | Antagonist activity at human Gal4-fused ER-alpha expressed in HEK293 cells asses... | 24630694 |
| Estrogen receptor | EC50 | = | 181.0 | nM | 6.74 | Selective estrogen receptor down-regulator activity at FLAG-tagged ERalpha (unkn... | 30940565 |
| Bovine viral diarrhea virus 1 | EC50 | = | 10000.0 | nM | 5.0 | Antiviral activity against BVDV1 Nose infected in MDBK cells assessed as inhibit... | 19447037 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30940565 | 10.1016/j.bmc.2019.03.042 | Estrogen receptor | 5 |
| 23768907 | 10.1016/j.bmcl.2013.05.067 | Estrogen receptor beta | 2 |
| 23768907 | 10.1016/j.bmcl.2013.05.067 | Estrogen receptor | 2 |
| 24630694 | 10.1016/j.bmc.2014.02.025 | Estrogen receptor | 2 |
| 19447037 | 10.1016/j.bmcl.2009.04.137 | Bovine viral diarrhea virus 1 | 1 |
| 19447037 | 10.1016/j.bmcl.2009.04.137 | ADMET | 1 |
| 19447037 | 10.1016/j.bmcl.2009.04.137 | NON-PROTEIN TARGET | 1 |
| 24630694 | 10.1016/j.bmc.2014.02.025 | Estrogen receptor beta | 1 |
Data from ChEMBL 36 via Core Engine