Compound Detail
CHEMBL5203058
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Basic Information
| ChEMBL ID | CHEMBL5203058 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UHVIBVZISWKHAF-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
14
PK Parameters
5
Publications
0
Known Names
Molecular Properties
293.2
MW (Da)
2.08
ALogP
6
HBA
3
HBD
120.9
PSA (Ų)
0.34
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transthyretin CHEMBL3194 | Kd | 8.21 | 8.21 | 6.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 761.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 462.1 | ng.hr.mL-1 | Mus musculus |
| AUC | 866.4 | ng.hr.mL-1 | Mus musculus |
| AUC | 209.1 | ng.hr.mL-1 | Mus musculus |
| Cmax | 1893.86 | nM | Mus musculus |
| Cmax | 4648.55 | nM | Mus musculus |
| Cmax | 2536.41 | nM | Mus musculus |
| Cmax | 329.8 | nM | Mus musculus |
| T1/2 | 1.5 | hr | Mus musculus |
| T1/2 | 2.7 | hr | Mus musculus |
| T1/2 | 0.9 | hr | Mus musculus |
| T1/2 | 2.8 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transthyretin | Kd | = | 6.2 | nM | 8.21 | Binding affinity to wild type TTR (unknown origin) assessed as dissociation cons... | 36306808 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37837673 | 10.1016/j.ejmech.2023.115837 | ADMET | 14 |
| 36306808 | 10.1021/acs.jmedchem.2c01195 | Transthyretin | 11 |
| 36306808 | 10.1021/acs.jmedchem.2c01195 | No relevant target | 1 |
| 36306808 | 10.1021/acs.jmedchem.2c01195 | HeLa | 1 |
| 36306808 | 10.1021/acs.jmedchem.2c01195 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine