Compound Detail
CHEMBL5075300
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL5075300 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LTBSXKNJCNNQFE-DHIUTWEWSA-N |
2
Targets
3
Activities
2
Assay Types
6
PK Parameters
6
Publications
0
Known Names
Molecular Properties
398.6
MW (Da)
4.02
ALogP
5
HBA
1
HBD
43.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.34
IC50 1 meas. best 4.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | EC50 | 9.34 | 9.335 | 0.5 | 2 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.33 | 4.33 | 46400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 651.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 49.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 203.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| Fu | 0.54 | - | Homo sapiens |
| Fu | 0.58 | - | Rattus norvegicus |
| Fu | 0.16 | - | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | EC50 | = | 0.46 | nM | 9.34 | Agonist activity at mu opioid receptor (unknown origin) assessed as increase in ... | 34802839 |
| Mu-type opioid receptor | EC50 | = | 0.47 | nM | 9.33 | Detection of MOR cAMP Agonist Activity: The experiment was performed using a cAM... | - |
| Cytochrome P450 2D6 | IC50 | = | 46400.0 | nM | 4.33 | Inhibition for Cytochrome P450 Isoenzymes: To test the inhibitory effects of the... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34802839 | 10.1016/j.ejmech.2021.113986 | ADMET | 8 |
| 34802839 | 10.1016/j.ejmech.2021.113986 | Mu-type opioid receptor | 3 |
| 34802839 | 10.1016/j.ejmech.2021.113986 | Cytochrome P450 1A2 | 1 |
| 34802839 | 10.1016/j.ejmech.2021.113986 | Cytochrome P450 2C9 | 1 |
| 34802839 | 10.1016/j.ejmech.2021.113986 | Cytochrome P450 2C19 | 1 |
| 34802839 | 10.1016/j.ejmech.2021.113986 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine