Compound Detail
CHEMBL4851268
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Basic Information
| ChEMBL ID | CHEMBL4851268 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMSOQTUJOFAGGK-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
11
PK Parameters
3
Publications
0
Known Names
Molecular Properties
274.7
MW (Da)
3.30
ALogP
3
HBA
1
HBD
67.5
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transthyretin CHEMBL3194 | IC50 | 5.17 | 5.17 | 6700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 13163.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 9189.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 37.9 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1.267 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 31493.48 | nM | Rattus norvegicus |
| Cmax | 4092.33 | nM | Rattus norvegicus |
| F | 69.8 | % | Rattus norvegicus |
| Fu | 0.017 | - | Rattus norvegicus |
| T1/2 | 1.7 | hr | Rattus norvegicus |
| T1/2 | 5.0 | hr | Rattus norvegicus |
| Tmax | 2.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transthyretin | IC50 | = | 6700.0 | nM | 5.17 | Inhibition of acid-mediated aggregation of TTR V30M mutant (unknown origin) expr... | 34225167 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34225167 | 10.1016/j.bmc.2021.116292 | ADMET | 15 |
| 34225167 | 10.1016/j.bmc.2021.116292 | Transthyretin | 2 |
| 34225167 | 10.1016/j.bmc.2021.116292 | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine