Compound Detail
CHEMBL522990
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Basic Information
| ChEMBL ID | CHEMBL522990 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TWUJXLORHMDNAN-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
382.4
MW (Da)
2.93
ALogP
4
HBA
2
HBD
103.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor beta CHEMBL242 | IC50 | 5.42 | 5.315 | 3845.6 | 2 |
| Intestinal-type alkaline phosphatase CHEMBL3151 | IC50 | 4.95 | 4.95 | 11300.0 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 4.73 | 4.73 | 18685.6 | 1 |
| Vaccinia virus CHEMBL613493 | IC50 | 4.12 | 4.12 | 75000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor beta | IC50 | = | 3845.62 | nM | 5.42 | PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Res... | - |
| Estrogen receptor beta | IC50 | = | 6158.04 | nM | 5.21 | PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Se... | - |
| Intestinal-type alkaline phosphatase | IC50 | = | 11300.0 | nM | 4.95 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... | - |
| Estrogen receptor | IC50 | = | 18685.62 | nM | 4.73 | PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Re... | - |
| Vaccinia virus | IC50 | = | 75000.0 | nM | 4.12 | Inhibition of Vaccinia virus DNA synthesis in by rapid plate assay | 18808105 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18808105 | 10.1021/jm800366g | Vaccinia virus | 1 |
| 18808105 | 10.1021/jm800366g | ADMET | 1 |
Data from ChEMBL 36 via Core Engine