Compound Detail
CHEMBL253597
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Basic Information
| ChEMBL ID | CHEMBL253597 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHZBNHMEIOBPAE-JVVVGQRLSA-N |
| Parent Compound | CHEMBL2068817 |
| Active Moiety | CHEMBL2068817 |
4
Targets
6
Activities
2
Assay Types
1
PK Parameters
20
Publications
0
Known Names
Molecular Properties
348.4
MW (Da)
4.44
ALogP
4
HBA
0
HBD
51.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.17
IC50 1 meas. best 8.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Translocator protein CHEMBL4552 | Ki | 9.17 | 9.17 | 0.7 | 1 |
| Unchecked CHEMBL612545 | Ki | 9.03 | 9.03 | 0.9 | 1 |
| Translocator protein CHEMBL5742 | Ki | 8.66 | 8.635 | 2.2 | 2 |
| Translocator protein CHEMBL5742 | IC50 | 8.09 | 8.09 | 8.1 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 5.66 | 5.66 | 2200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.056 | - | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Translocator protein | Ki | = | 0.68 | nM | 9.17 | Binding affinity to PBR in Sprague-Dawley rat mitochondrial tissue | 18067245 |
| Unchecked | Ki | = | 0.944 | nM | 9.03 | Binding affinity to PBR in rhesus monkey mitochondrial tissue | 18067245 |
| Translocator protein | Ki | = | 2.2 | nM | 8.66 | Binding affinity to human mitochondrial TSPO | 38113353 |
| Translocator protein | Ki | = | 2.47 | nM | 8.61 | Binding affinity to PBR in human mitochondrial tissue | 18067245 |
| Translocator protein | IC50 | = | 8.07 | nM | 8.09 | Displacement of [3H]-PK11195 from TSPO receptor in human Leucocyte incubated for... | 33081988 |
| Kappa-type opioid receptor | Ki | = | 2200.0 | nM | 5.66 | Binding affinity to kappa opioid receptor | 18067245 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18067245 | 10.1021/jm0707370 | Plasma | 5 |
| 18067245 | 10.1021/jm0707370 | Brain | 4 |
| 18067245 | 10.1021/jm0707370 | Translocator protein | 2 |
| 18067245 | 10.1021/jm0707370 | Blood | 2 |
| 18067245 | 10.1021/jm0707370 | No relevant target | 2 |
| 18067245 | 10.1021/jm0707370 | 5-hydroxytryptamine receptor 2C | 1 |
| 18067245 | 10.1021/jm0707370 | Beta-2 adrenergic receptor | 1 |
| 18067245 | 10.1021/jm0707370 | Beta-1 adrenergic receptor | 1 |
| 18067245 | 10.1021/jm0707370 | Alpha-1A adrenergic receptor | 1 |
| 18067245 | 10.1021/jm0707370 | 5-hydroxytryptamine receptor 7 | 1 |
| 18067245 | 10.1021/jm0707370 | 5-hydroxytryptamine receptor 6 | 1 |
| 18067245 | 10.1021/jm0707370 | 5-hydroxytryptamine receptor 5A | 1 |
| 18067245 | 10.1021/jm0707370 | 5-hydroxytryptamine receptor 3A | 1 |
| 18067245 | 10.1021/jm0707370 | 5-hydroxytryptamine receptor 2A | 1 |
| 18067245 | 10.1021/jm0707370 | 5-hydroxytryptamine receptor 1E | 1 |
| 38113353 | 10.1021/acs.jmedchem.3c01716 | Translocator protein | 1 |
| 18067245 | 10.1021/jm0707370 | 5-hydroxytryptamine receptor 1B | 1 |
| 18067245 | 10.1021/jm0707370 | 5-hydroxytryptamine receptor 1A | 1 |
| 18067245 | 10.1021/jm0707370 | GABA A receptor alpha-6/beta-2/gamma-2 | 1 |
| 18067245 | 10.1021/jm0707370 | GABA A receptor alpha-5/beta-3/gamma-2 | 1 |
Data from ChEMBL 36 via Core Engine