Compound Detail
CHEMBL464360
EMODIN 8-O-BETA-D-GLUCOPYRANOSIDE Enter ChEMBL ID:
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Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O
Basic Information
| ChEMBL ID | CHEMBL464360 |
| Name | EMODIN 8-O-BETA-D-GLUCOPYRANOSIDE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HSWIRQIYASIOBE-JNHRPPPUSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
1
Known Names
Molecular Properties
432.4
MW (Da)
-0.64
ALogP
10
HBA
6
HBD
174.0
PSA (Ų)
0.31
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.7
Ki 2 meas. best 5.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | Ki | 5.24 | 5.24 | 5700.0 | 1 |
| Estrogen receptor beta CHEMBL242 | Ki | 4.75 | 4.75 | 18000.0 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 4.21 | 4.21 | 62000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | Ki | = | 5700.0 | nM | 5.24 | Inhibition of binding of 17 beta-estradiol to human Estrogen receptor alpha | 11459643 |
| Estrogen receptor beta | Ki | = | 18000.0 | nM | 4.75 | Inhibition of binding of 17 beta-estradiol to human Estrogen receptor beta | 11459643 |
| Estrogen receptor | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of binding of 17 beta-estradiol to human Estrogen receptor alpha | 11459643 |
| Estrogen receptor beta | IC50 | = | 62000.0 | nM | 4.21 | Inhibition of binding of 17 beta-estradiol to human Estrogen receptor beta | 11459643 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11459643 | 10.1016/s0960-894x(01)00318-3 | Estrogen receptor | 5 |
| 11459643 | 10.1016/s0960-894x(01)00318-3 | Estrogen receptor beta | 2 |
| 7494143 | 10.1021/np50123a005 | Unchecked | 2 |
| 1517743 | 10.1021/np50083a026 | Unchecked | 1 |
| 23683594 | 10.1016/j.bmcl.2013.04.059 | Molecular identity unknown | 1 |
Data from ChEMBL 36 via Core Engine