Compound Detail
CHEMBL2323472
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Basic Information
| ChEMBL ID | CHEMBL2323472 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRESDMSNRHUMGC-UHFFFAOYSA-N |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
371.8
MW (Da)
4.01
ALogP
4
HBA
1
HBD
68.5
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C4 CHEMBL4999 | IC50 | 7.3 | 5.8 | 49.8 | 2 |
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Aldo-keto reductase family 1 member C2 CHEMBL5847 | IC50 | 4.39 | 4.39 | 40740.0 | 1 |
| Aldo-keto reductase family 1 member C1 CHEMBL5905 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C4 | IC50 | = | 49.75 | nM | 7.3 | Inhibition Assay: Inhibitors were initially screened for an ability to block the... | - |
| Aldo-keto reductase family 1 member C3 | IC50 | = | 120.0 | nM | 6.92 | Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(... | 23432095 |
| Aldo-keto reductase family 1 member C2 | IC50 | = | 40740.0 | nM | 4.39 | Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(... | 23432095 |
| Aldo-keto reductase family 1 member C4 | IC50 | = | 49750.0 | nM | 4.3 | Inhibition of human recombinant AKR1C4-mediated NADP+-dependent oxidation of S-(... | 23432095 |
| Aldo-keto reductase family 1 member C1 | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of human recombinant AKR1C1-mediated NADP+-dependent oxidation of S-(... | 23432095 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23432095 | 10.1021/jm3017656 | Unchecked | 3 |
| 23432095 | 10.1021/jm3017656 | Aldo-keto reductase family 1 member C4 | 1 |
| 23432095 | 10.1021/jm3017656 | Aldo-keto reductase family 1 member C1 | 1 |
| 23432095 | 10.1021/jm3017656 | Aldo-keto reductase family 1 member C2 | 1 |
| 23432095 | 10.1021/jm3017656 | Aldo-keto reductase family 1 member C3 | 1 |
Data from ChEMBL 36 via Core Engine