Compound Detail
CHEMBL447448
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Basic Information
| ChEMBL ID | CHEMBL447448 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BFBZHSOXKROMBG-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
295.9
MW (Da)
2.62
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.84
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.05
IC50 1 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C1 CHEMBL5905 | Ki | 8.05 | 8.05 | 9.0 | 1 |
| Aldo-keto reductase family 1 member C2 CHEMBL5847 | Ki | 7.09 | 7.09 | 82.0 | 1 |
| Aldo-keto reductase family 1 member C1 CHEMBL5905 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | Ki | 4.64 | 4.64 | 23000.0 | 1 |
| Aldo-keto reductase family 1 member C4 CHEMBL4999 | Ki | 4.34 | 4.34 | 45700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C1 | Ki | = | 9.0 | nM | 8.05 | Inhibition of human recombinant 20-alpha HSD expressed in Escherichia coli JM109 | 19397269 |
| Aldo-keto reductase family 1 member C2 | Ki | = | 82.0 | nM | 7.09 | Inhibition of human recombinant type 3 3-alpha-HSD expressed in Escherichia coli... | 19397269 |
| Aldo-keto reductase family 1 member C1 | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of human recombinant 20-alpha HSD expressed in BAEC assessed as inhib... | 19397269 |
| Aldo-keto reductase family 1 member C3 | Ki | = | 23000.0 | nM | 4.64 | Inhibition of human recombinant type 2 3-alpha-HSD expressed in Escherichia coli... | 19397269 |
| Aldo-keto reductase family 1 member C4 | Ki | = | 45700.0 | nM | 4.34 | Inhibition of human recombinant type 1 3-alpha-HSD expressed in Escherichia coli... | 19397269 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 13215 | 10.1021/jm00211a010 | No relevant target | 4 |
| 19397269 | 10.1021/jm9001633 | Aldo-keto reductase family 1 member C1 | 3 |
| 19397269 | 10.1021/jm9001633 | Unchecked | 3 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 19397269 | 10.1021/jm9001633 | Aldo-keto reductase family 1 member C2 | 1 |
| 19397269 | 10.1021/jm9001633 | Aldo-keto reductase family 1 member C3 | 1 |
| 19397269 | 10.1021/jm9001633 | Aldo-keto reductase family 1 member C4 | 1 |
| 19397269 | 10.1021/jm9001633 | ADMET | 1 |
| 13215 | 10.1021/jm00211a010 | Neuron | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine