Compound Detail
CHEMBL91816
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL91816 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JKQXFSRXPWNPOL-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
404.5
MW (Da)
3.05
ALogP
8
HBA
3
HBD
97.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sulfotransferase 1E1 CHEMBL3052 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sulfotransferase 1E1 | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of estrogen sulfotransferase (EST) in TLC radiolabel transfer assay | 11495578 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11495578 | 10.1021/jm010171u | Sulfotransferase 1E1 | 1 |
Data from ChEMBL 36 via Core Engine