Compound Detail
CHEMBL3357049
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Basic Information
| ChEMBL ID | CHEMBL3357049 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DUCSQMQJPSZEAW-JOCHJYFZSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
424.0
MW (Da)
4.63
ALogP
3
HBA
1
HBD
59.2
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.11
Ki 1 meas. best 5.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H1 receptor CHEMBL231 | Ki | 5.33 | 5.33 | 4647.0 | 1 |
| Sodium-dependent neutral amino acid transporter B(0)AT2 CHEMBL3351189 | IC50 | 5.11 | 5.11 | 7700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H1 receptor | Ki | = | 4647.0 | nM | 5.33 | Displacement of [3H]mepyramine from human histamine H1 receptor expressed in Sf9... | 25318072 |
| Sodium-dependent neutral amino acid transporter B(0)AT2 | IC50 | = | 7700.0 | nM | 5.11 | Inhibition of eGFP-tagged human B0AT2 expressed in HEK293 cells measured within ... | 25318072 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25318072 | 10.1021/jm501086v | Sodium-dependent neutral amino acid transporter B(0)AT2 | 1 |
| 25318072 | 10.1021/jm501086v | Histamine H1 receptor | 1 |
Data from ChEMBL 36 via Core Engine