Compound Detail
CHEMBL1348329
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Basic Information
| ChEMBL ID | CHEMBL1348329 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WMHVUSFNJBJQQB-WQLSENKSSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
255.3
MW (Da)
3.16
ALogP
3
HBA
1
HBD
46.2
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.05
EC50 1 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL1900 | IC50 | 8.05 | 6.0233 | 9.0 | 3 |
| Unchecked CHEMBL612545 | EC50 | 6.12 | 6.12 | 760.0 | 1 |
| Transthyretin CHEMBL3194 | IC50 | 6.08 | 6.08 | 842.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.08 | 6.08 | 842.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 | IC50 | = | 8.96 | nM | 8.05 | Inhibition of aldose reductase (unknown origin) | - |
| Unchecked | EC50 | = | 760.0 | nM | 6.12 | PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... | - |
| Transthyretin | IC50 | = | 842.0 | nM | 6.08 | FP Assay: The FP assay was then adapted for HTS and used to screen ~120,000 smal... | - |
| Unchecked | IC50 | = | 842.0 | nM | 6.08 | The FP assay: The FP assay was then adapted for HTS and used to screen a 120,00... | - |
| Transthyretin | IC50 | = | 842.0 | nM | 6.08 | Fluorescence Polarization Binding Assay: Table 3: The FP assay was then adapted ... | - |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 8953.65 | nM | 5.05 | Inhibition of aldose reductase (unknown origin) | - |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 10700.0 | nM | 4.97 | Inhibition of aldose reductase | 21129963 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-007-9061-4 | Aldo-keto reductase family 1 member B1 | 2 |
| 21129963 | 10.1016/j.bmcl.2010.11.041 | Aldo-keto reductase family 1 member B1 | 1 |
Data from ChEMBL 36 via Core Engine