Compound Detail
CHEMBL1162492
ESTRADIOL DISULFATE Enter ChEMBL ID:
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C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OS(=O)(=O)O
Basic Information
| ChEMBL ID | CHEMBL1162492 |
| Name | ESTRADIOL DISULFATE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPLAJGAMHNQZIY-ZBRFXRBCSA-N |
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
432.5
MW (Da)
2.91
ALogP
6
HBA
2
HBD
127.2
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas.
IC50 2 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-binding cassette sub-family C member 4 CHEMBL1743128 | IC50 | 6.7 | 6.2 | 200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-binding cassette sub-family C member 4 | IC50 | = | 200.0 | nM | 6.7 | TP_TRANSPORTER: inhibition of DHEAS in membrane vesicles from MRP4-expressing Sf... | 12523936 |
| ATP-binding cassette sub-family C member 4 | IC50 | = | 2000.0 | nM | 5.7 | TP_TRANSPORTER: inhibition of E217betaG uptake in membrane vesicles from MRP4-ex... | 12523936 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17553798 | 10.1074/jbc.m703467200 | Solute carrier family 22 member 6 | 2 |
| 17553798 | 10.1074/jbc.m703467200 | Solute carrier family 22 member 20 | 2 |
| 12523936 | 10.1042/bj20021886 | ATP-binding cassette sub-family C member 4 | 2 |
| 17553798 | 10.1074/jbc.m703467200 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine