Compound Detail
CHEMBL5172913
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Basic Information
| ChEMBL ID | CHEMBL5172913 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXZPRVKJSAUJSV-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
9
PK Parameters
5
Publications
0
Known Names
Molecular Properties
378.4
MW (Da)
3.38
ALogP
4
HBA
2
HBD
84.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.85
Ki 1 meas. best 6.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mas-related G-protein coupled receptor member X1 CHEMBL5850 | EC50 | 7.85 | 7.85 | 14.0 | 1 |
| Translocator protein CHEMBL5742 | Ki | 6.57 | 6.57 | 271.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 119.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 69.0 | ng.hr.mL-1 | Mus musculus |
| CL | 36.7 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 79.1 | mL.min-1.kg-1 | Homo sapiens |
| CL | 1659.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 684.41 | nM | Mus musculus |
| T1/2 | 0.48 | hr | Rattus norvegicus |
| T1/2 | 0.18 | hr | Mus musculus |
| Tmax | 0.17 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mas-related G-protein coupled receptor member X1 | EC50 | = | 14.0 | nM | 7.85 | Positive allosteric modulator activity at human MRGPRX1 expressed in HEK293 cell... | 35586421 |
| Translocator protein | Ki | = | 271.0 | nM | 6.57 | Binding affinity to peripheral benzodiazepine receptor (unknown origin) | 35586421 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35586421 | 10.1021/acsmedchemlett.2c00100 | ADMET | 16 |
| 35586421 | 10.1021/acsmedchemlett.2c00100 | Mas-related G-protein coupled receptor member X1 | 2 |
| 35586421 | 10.1021/acsmedchemlett.2c00100 | Translocator protein | 1 |
| 35586421 | 10.1021/acsmedchemlett.2c00100 | D(1B) dopamine receptor | 1 |
| 35586421 | 10.1021/acsmedchemlett.2c00100 | Histamine H1 receptor | 1 |
Data from ChEMBL 36 via Core Engine