Compound Detail
CHEMBL5191752
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Basic Information
| ChEMBL ID | CHEMBL5191752 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNLLULBRBYCTHR-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
460.3
MW (Da)
4.33
ALogP
6
HBA
2
HBD
89.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| CWR22R CHEMBL612657 | IC50 | 4.47 | 4.47 | 33800.0 | 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 | = | 400.0 | nM | 6.4 | Inhibition of recombinant human AKR1C3 transfected in Escherichia coli BL21 (DE)... | 35447434 |
| CWR22R | IC50 | = | 33800.0 | nM | 4.47 | Antiproliferative activity against human 22Rv1 cells expressing AKR1C3 assessed ... | 35447434 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35447434 | 10.1016/j.ejmech.2022.114366 | No relevant target | 2 |
| 35447434 | 10.1016/j.ejmech.2022.114366 | Aldo-keto reductase family 1 member C3 | 1 |
| 35447434 | 10.1016/j.ejmech.2022.114366 | Aldo-keto reductase family 1 member C2 | 1 |
| 35447434 | 10.1016/j.ejmech.2022.114366 | CWR22R | 1 |
Data from ChEMBL 36 via Core Engine