Compound Detail
CHEMBL5557319
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Basic Information
| ChEMBL ID | CHEMBL5557319 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YDXJCJYFTZDKKM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
348.4
MW (Da)
5.08
ALogP
6
HBA
2
HBD
76.8
PSA (Ų)
0.52
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 6.29 | 6.29 | 510.0 | 1 |
| CWR22R CHEMBL612657 | IC50 | 4.65 | 4.65 | 22430.0 | 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 | = | 510.0 | nM | 6.29 | Inhibition of recombinant human TEV fused AKR1C3 expressed in Escherichia coli B... | 38364714 |
| CWR22R | IC50 | = | 22430.0 | nM | 4.65 | 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 | 2 |
| 38364714 | 10.1016/j.ejmech.2024.116193 | Aldo-keto reductase family 1 member C3 | 1 |
| 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