Compound Detail
CHEMBL401000
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Basic Information
| ChEMBL ID | CHEMBL401000 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DCRZYADKQRHHSF-KTXUZGJCSA-N |
| Parent Compound | CHEMBL63064 |
| Active Moiety | CHEMBL63064 |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
395.4
MW (Da)
5.19
ALogP
4
HBA
0
HBD
48.0
PSA (Ų)
0.55
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Translocator protein CHEMBL4552 | Ki | 10.14 | 10.14 | 0.1 | 1 |
| Unchecked CHEMBL612545 | Ki | 9.64 | 9.64 | 0.2 | 1 |
| Translocator protein CHEMBL5742 | Ki | 9.62 | 9.62 | 0.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | - | - | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Translocator protein | Ki | = | 0.0726 | nM | 10.14 | Binding affinity to PBR in Sprague-Dawley rat mitochondrial tissue | 18067245 |
| Unchecked | Ki | = | 0.23 | nM | 9.64 | Binding affinity to PBR in rhesus monkey mitochondrial tissue | 18067245 |
| Translocator protein | Ki | = | 0.242 | nM | 9.62 | Binding affinity to PBR in human mitochondrial tissue | 18067245 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18067245 | 10.1021/jm0707370 | Translocator protein | 2 |
| 18067245 | 10.1021/jm0707370 | Unchecked | 1 |
| 18067245 | 10.1021/jm0707370 | Blood | 1 |
| 18067245 | 10.1021/jm0707370 | Plasma | 1 |
| 18067245 | 10.1021/jm0707370 | No relevant target | 1 |
| 33081988 | 10.1016/j.ejmech.2020.112924 | Translocator protein | 1 |
Data from ChEMBL 36 via Core Engine