Compound Detail
CHEMBL1331469
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Basic Information
| ChEMBL ID | CHEMBL1331469 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MVANGJDUHJVWID-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
401.5
MW (Da)
4.27
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.1
EC50 1 meas. best 5.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor beta CHEMBL242 | IC50 | 7.1 | 7.1 | 79.3 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.72 | 5.72 | 1920.0 | 1 |
| Trace amine-associated receptor 1 CHEMBL5857 | IC50 | 5.04 | 5.04 | 9061.0 | 1 |
| Trace amine-associated receptor 1 CHEMBL5857 | EC50 | 5.03 | 5.03 | 9361.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor beta | IC50 | = | 79.31 | nM | 7.1 | PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Se... | - |
| Unchecked | IC50 | = | 1920.0 | nM | 5.72 | PubChem BioAssay. Dry powder Dose response confirmation of uHTS inhibitor hits ... | - |
| Trace amine-associated receptor 1 | IC50 | = | 9061.0 | nM | 5.04 | PubChem BioAssay. Counterscreen for agonists of the human trace amine associated... | - |
| Trace amine-associated receptor 1 | EC50 | = | 9361.0 | nM | 5.03 | PubChem BioAssay. Fluorescence-based cell-based high throughput dose response as... | - |
Data from ChEMBL 36 via Core Engine