Compound Detail
CHEMBL1232738
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Basic Information
| ChEMBL ID | CHEMBL1232738 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SSYOLLIRAAWGDJ-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
376.1
MW (Da)
3.64
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 7.06
IC50 2 meas. best 5.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 7.06 | 6.27 | 87.0 | 2 |
| Transthyretin CHEMBL3194 | Kd | 6.5 | 6.295 | 320.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.38 | 5.365 | 4200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 87.0 | nM | 7.06 | Binding affinity to human recombinant TTR Y78F mutant after 5 mins by isothermal... | 24147937 |
| Transthyretin | Kd | = | 320.0 | nM | 6.5 | Stabilization of wild type human transthyretin expressed in Escherichia coli BL2... | 32124607 |
| Transthyretin | Kd | = | 810.0 | nM | 6.09 | Stabilization of wild type human transthyretin expressed in Escherichia coli BL2... | 32124607 |
| Unchecked | Kd | = | 3340.0 | nM | 5.48 | Binding affinity to wild type TTR/Amyloid beta (1 to 40 residues) binary complex... | 34555615 |
| Unchecked | IC50 | = | 4200.0 | nM | 5.38 | Inhibition of acid-induced fibrillogenesis of human Transthyretin Y78F mutant ex... | 33091848 |
| Unchecked | IC50 | = | 4500.0 | nM | 5.35 | Inhibition of human recombinant TTR Y78F mutant-mediated fibrillogenesis after 3... | 24147937 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32124607 | 10.1021/acs.jmedchem.9b01970 | Transthyretin | 5 |
| 34555615 | 10.1016/j.ejmech.2021.113847 | Unchecked | 4 |
| 24147937 | 10.1021/jm401061w | Unchecked | 3 |
| 27020050 | 10.1016/j.ejmech.2016.02.074 | Transthyretin | 3 |
| 33091848 | 10.1016/j.bmc.2020.115794 | Unchecked | 2 |
| 34555615 | 10.1016/j.ejmech.2021.113847 | SH-SY5Y | 1 |
| 34555615 | 10.1016/j.ejmech.2021.113847 | Amyloid-beta precursor protein | 1 |
Data from ChEMBL 36 via Core Engine