Compound Detail
CHEMBL3357022
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Basic Information
| ChEMBL ID | CHEMBL3357022 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BCKYTUFUNAGTDV-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
412.9
MW (Da)
4.38
ALogP
4
HBA
1
HBD
62.7
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.74
Kd 1 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H1 receptor CHEMBL231 | Kd | 6.7 | 6.7 | 199.0 | 1 |
| Sodium-dependent neutral amino acid transporter B(0)AT2 CHEMBL3351189 | IC50 | 4.74 | 4.74 | 18300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 283.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H1 receptor | Kd | = | 199.0 | nM | 6.7 | Binding affinity to human H1 histamine receptor expressed in CHO cells after 1 h... | 32462865 |
| Sodium-dependent neutral amino acid transporter B(0)AT2 | IC50 | = | 18300.0 | nM | 4.74 | Inhibition of eGFP-tagged human B0AT2 expressed in HEK293 cells measured within ... | 25318072 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32462865 | 10.1021/acs.jmedchem.0c00483 | ADMET | 3 |
| 25318072 | 10.1021/jm501086v | Sodium-dependent neutral amino acid transporter B(0)AT2 | 1 |
| 32462865 | 10.1021/acs.jmedchem.0c00483 | Histamine H1 receptor | 1 |
| 32462865 | 10.1021/acs.jmedchem.0c00483 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine