Compound Detail
CHEMBL4248154
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Basic Information
| ChEMBL ID | CHEMBL4248154 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UOVUCZJYIVHOBC-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
446.3
MW (Da)
4.20
ALogP
6
HBA
2
HBD
89.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
| CWR22R CHEMBL612657 | IC50 | 4.5 | 4.5 | 31280.0 | 1 |
| Aldo-keto reductase family 1 member C2 CHEMBL5847 | IC50 | 4.26 | 4.26 | 54870.0 | 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 | = | 190.0 | nM | 6.72 | Inhibition of recombinant N-terminal GST-tagged human AKR1C3 expressed in Escher... | 29602039 |
| CWR22R | IC50 | = | 31280.0 | nM | 4.5 | Antiproliferative activity against human 22Rv1 cells after 72 hrs by sulforhodam... | 29602039 |
| Aldo-keto reductase family 1 member C2 | IC50 | = | 54870.0 | nM | 4.26 | Inhibition of recombinant N-terminal GST-tagged human AKR1C2 expressed in Escher... | 29602039 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29602039 | 10.1016/j.ejmech.2018.03.040 | CWR22R | 7 |
| 29602039 | 10.1016/j.ejmech.2018.03.040 | Aldo-keto reductase family 1 member C3 | 2 |
| 29602039 | 10.1016/j.ejmech.2018.03.040 | Unchecked | 2 |
| 29602039 | 10.1016/j.ejmech.2018.03.040 | Prostaglandin G/H synthase 1 | 2 |
| 29602039 | 10.1016/j.ejmech.2018.03.040 | Cytochrome c oxidase subunit 2 | 2 |
| 29602039 | 10.1016/j.ejmech.2018.03.040 | Aldo-keto reductase family 1 member C2 | 1 |
Data from ChEMBL 36 via Core Engine