Compound Detail
CHEMBL1574420
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Basic Information
| ChEMBL ID | CHEMBL1574420 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZZPQUGLIFJZPGU-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
258.2
MW (Da)
3.04
ALogP
4
HBA
2
HBD
92.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.16
IC50 3 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Aldo-keto reductase family 1 member C2 CHEMBL5847 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| HEK293 CHEMBL614818 | EC50 | 5.16 | 5.16 | 6885.0 | 1 |
| Insulin-degrading enzyme CHEMBL1293287 | EC50 | 5.1 | 4.98 | 7992.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 | IC50 | = | 160.0 | nM | 6.8 | Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetr... | 22263837 |
| Aldo-keto reductase family 1 member C2 | IC50 | = | 280.0 | nM | 6.55 | Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetr... | 22263837 |
| Unchecked | IC50 | = | 2400.0 | nM | 5.62 | PUBCHEM_BIOASSAY: A Cell Based HTS Approach for the Discovery of New Inhibitors ... | - |
| HEK293 | EC50 | = | 6885.0 | nM | 5.16 | PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-ba... | - |
| Insulin-degrading enzyme | EC50 | = | 7992.0 | nM | 5.1 | PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dos... | - |
| Insulin-degrading enzyme | EC50 | = | 13975.0 | nM | 4.86 | PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-ba... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22263837 | 10.1021/jm201547v | Aldo-keto reductase family 1 member C3 | 1 |
| 22263837 | 10.1021/jm201547v | Aldo-keto reductase family 1 member C2 | 1 |
| 22263837 | 10.1021/jm201547v | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine