Compound Detail
CHEMBL469909
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Cc1ccc(S(=O)(=O)N/N=C2\C=C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
Basic Information
| ChEMBL ID | CHEMBL469909 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMTWOIHJEUFUHN-WWPDZBOWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
454.6
MW (Da)
4.73
ALogP
4
HBA
2
HBD
78.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
| 17-beta-hydroxysteroid dehydrogenase type 1 CHEMBL3181 | IC50 | 4.33 | 4.33 | 47000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 3800.0 | nM | 5.42 | Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cell lysate asse... | 18533708 |
| 17-beta-hydroxysteroid dehydrogenase type 1 | IC50 | = | 47000.0 | nM | 4.33 | Inhibition of human recombinant 17beta-HSD1 expressed in HEK293 cell lysate asse... | 18533708 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18533708 | 10.1021/jm800054h | 11-beta-hydroxysteroid dehydrogenase 1 | 2 |
| 18533708 | 10.1021/jm800054h | 17-beta-hydroxysteroid dehydrogenase type 1 | 2 |
| 18533708 | 10.1021/jm800054h | 17-beta-hydroxysteroid dehydrogenase type 2 | 1 |
| 18533708 | 10.1021/jm800054h | 17-beta-hydroxysteroid dehydrogenase type 3 | 1 |
| 18533708 | 10.1021/jm800054h | Aldo-keto reductase family 1 member C3 | 1 |
Data from ChEMBL 36 via Core Engine