Compound Detail
CHEMBL5576003
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Basic Information
| ChEMBL ID | CHEMBL5576003 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CNRQCSUIZZMJDX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
8
PK Parameters
5
Publications
0
Known Names
Molecular Properties
435.5
MW (Da)
4.33
ALogP
4
HBA
3
HBD
92.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 1 CHEMBL4794 | IC50 | 7.02 | 7.02 | 94.9 | 1 |
| Fatty-acid amide hydrolase 1 CHEMBL2243 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 289.52 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 159.15 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 0.01822 | ug.mL-1 | Rattus norvegicus |
| F | 27.5 | % | Rattus norvegicus |
| MRT | 1.939 | hr | Rattus norvegicus |
| MRT | 7.646 | hr | Rattus norvegicus |
| T1/2 | 1.344 | hr | Rattus norvegicus |
| Tmax | 1.438 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 1 | IC50 | = | 94.9 | nM | 7.02 | Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 chan... | 38325006 |
| Fatty-acid amide hydrolase 1 | IC50 | = | 120.0 | nM | 6.92 | Inhibition of human FAAH by fluorescence-based cayman assay | 38325006 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38325006 | 10.1016/j.ejmech.2024.116208 | ADMET | 9 |
| 38325006 | 10.1016/j.ejmech.2024.116208 | Mus musculus | 5 |
| 38325006 | 10.1016/j.ejmech.2024.116208 | Rattus norvegicus | 2 |
| 38325006 | 10.1016/j.ejmech.2024.116208 | Transient receptor potential cation channel subfamily V member 1 | 1 |
| 38325006 | 10.1016/j.ejmech.2024.116208 | Fatty-acid amide hydrolase 1 | 1 |
Data from ChEMBL 36 via Core Engine