Compound Detail
CHEMBL2172222
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O=C(O)c1cccc(S(=O)(=O)N2CCc3ccc(C#Cc4ccc(OC(F)(F)F)cc4)cc3C2)c1
Basic Information
| ChEMBL ID | CHEMBL2172222 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFRVQUZYEUJSHG-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
501.5
MW (Da)
4.43
ALogP
4
HBA
1
HBD
83.9
PSA (Ų)
0.54
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 5.88 | 5.88 | 1310.0 | 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 | = | 1310.0 | nM | 5.88 | Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Esche... | 22877157 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22877157 | 10.1021/jm3007867 | Aldo-keto reductase family 1 member C3 | 1 |
| 22877157 | 10.1021/jm3007867 | Aldo-keto reductase family 1 member C4 | 1 |
| 22877157 | 10.1021/jm3007867 | Aldo-keto reductase family 1 member C2 | 1 |
| 22877157 | 10.1021/jm3007867 | Aldo-keto reductase family 1 member C1 | 1 |
Data from ChEMBL 36 via Core Engine