Compound Detail
CHEMBL5557454
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Basic Information
| ChEMBL ID | CHEMBL5557454 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQJXZEDYPMNSBG-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
318.3
MW (Da)
4.65
ALogP
5
HBA
3
HBD
78.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.0
Kd 1 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | Kd | 5.52 | 5.52 | 3000.0 | 1 |
| CWR22R CHEMBL612657 | IC50 | 4.78 | 4.78 | 16430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of recombinant human TEV fused AKR1C3 expressed in Escherichia coli B... | 38364714 |
| Aldo-keto reductase family 1 member C3 | Kd | = | 3000.0 | nM | 5.52 | Binding affinity to recombinant human AKR1C3 in presence of NADP+ by MST assay | 38364714 |
| CWR22R | IC50 | = | 16430.0 | nM | 4.78 | Antiproliferative activity against human 22Rv1 cells incubated for 72 hrs by SRB... | 38364714 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38364714 | 10.1016/j.ejmech.2024.116193 | No relevant target | 3 |
| 38364714 | 10.1016/j.ejmech.2024.116193 | Aldo-keto reductase family 1 member C3 | 2 |
| 38364714 | 10.1016/j.ejmech.2024.116193 | Aldo-keto reductase family 1 member C2 | 1 |
| 38364714 | 10.1016/j.ejmech.2024.116193 | CWR22R | 1 |
Data from ChEMBL 36 via Core Engine