Compound Detail
CHEMBL5566935
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Basic Information
| ChEMBL ID | CHEMBL5566935 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ILLKLBYQVUHQGS-UHFFFAOYSA-N |
1
Targets
3
Activities
3
Assay Types
8
PK Parameters
3
Publications
0
Known Names
Molecular Properties
552.5
MW (Da)
5.79
ALogP
3
HBA
1
HBD
50.4
PSA (Ų)
0.33
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.6
IC50 1 meas. best 5.3
Kd 1 meas. best 7.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transthyretin CHEMBL3194 | Kd | 7.18 | 7.18 | 66.0 | 1 |
| Transthyretin CHEMBL3194 | EC50 | 5.6 | 5.6 | 2500.0 | 1 |
| Transthyretin CHEMBL3194 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3726.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2524.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 275.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.3433 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1.718 | ug.mL-1 | Rattus norvegicus |
| F | 67.7 | % | Rattus norvegicus |
| Fu | 0.0001 | - | Rattus norvegicus |
| Tmax | 4.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transthyretin | Kd | = | 66.0 | nM | 7.18 | Binding affinity to TTR V30M mutant (unknown origin) assessed as dissociation co... | 38670538 |
| Transthyretin | EC50 | = | 2500.0 | nM | 5.6 | Binding affinity to TTR in human plasma assessed as target occupancy incubated f... | 38670538 |
| Transthyretin | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of acid-induced TTR V30M mutant (unknown origin) aggregation preincub... | 38670538 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38670538 | 10.1021/acs.jmedchem.3c02286 | ADMET | 11 |
| 38670538 | 10.1021/acs.jmedchem.3c02286 | Transthyretin | 7 |
| 38670538 | 10.1021/acs.jmedchem.3c02286 | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine