Compound Detail
CHEMBL3948914
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Basic Information
| ChEMBL ID | CHEMBL3948914 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YBCXRVFOLDVBCP-UHFFFAOYSA-N |
2
Targets
3
Activities
3
Assay Types
11
PK Parameters
10
Publications
0
Known Names
Molecular Properties
466.4
MW (Da)
7.00
ALogP
3
HBA
1
HBD
46.9
PSA (Ų)
0.33
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.13
Kd 1 meas. best 6.97
Ki 1 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Translocator protein CHEMBL4552 | Ki | 7.64 | 7.64 | 22.8 | 1 |
| Translocator protein CHEMBL4552 | IC50 | 7.13 | 7.13 | 74.3 | 1 |
| Translocator protein CHEMBL5742 | Kd | 6.97 | 6.97 | 108.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1850.33 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 136.17 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1745.83 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 128.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 54.55 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 150.08 | nM | Rattus norvegicus |
| F | 3.7 | % | Rattus norvegicus |
| MRT | 1.119 | hr | Rattus norvegicus |
| T1/2 | 2.625 | hr | Rattus norvegicus |
| T1/2 | 1.488 | hr | Rattus norvegicus |
| Tmax | 0.55 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Translocator protein | Ki | = | 22.8 | nM | 7.64 | Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat cerebral cortex memb... | 27855359 |
| Translocator protein | IC50 | = | 74.3 | nM | 7.13 | Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat cerebral cortex memb... | 27855359 |
| Translocator protein | Kd | = | 108.0 | nM | 6.97 | Binding affinity to recombinant human TSPO by SPR assay | 27855359 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27855359 | 10.1016/j.ejmech.2016.11.017 | ADMET | 15 |
| 27855359 | 10.1016/j.ejmech.2016.11.017 | Translocator protein | 8 |
| 27855359 | 10.1016/j.ejmech.2016.11.017 | Mus musculus | 3 |
| 27855359 | 10.1016/j.ejmech.2016.11.017 | Cytochrome P450 1A2 | 1 |
| 27855359 | 10.1016/j.ejmech.2016.11.017 | Cytochrome P450 2D6 | 1 |
| 27855359 | 10.1016/j.ejmech.2016.11.017 | Cytochrome P450 2C9 | 1 |
| 27855359 | 10.1016/j.ejmech.2016.11.017 | Cytochrome P450 3A4 | 1 |
| 27855359 | 10.1016/j.ejmech.2016.11.017 | Cytochrome P450 2C19 | 1 |
| 27855359 | 10.1016/j.ejmech.2016.11.017 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 27855359 | 10.1016/j.ejmech.2016.11.017 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine