Compound Detail
CHEMBL2017523
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C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)N2CCOCC2)[C@H]1OC(=O)N1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL2017523 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YRGGPPBVBFHEBQ-APXYOUHJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
658.6
MW (Da)
1.74
ALogP
14
HBA
4
HBD
207.1
PSA (Ų)
0.31
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ribosomal protein S6 kinase alpha-3 CHEMBL2345 | IC50 | 5.84 | 5.84 | 1430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ribosomal protein S6 kinase alpha-3 | IC50 | = | 1430.0 | nM | 5.84 | Inhibition of His-tagged RSK2 expressed in Sf9 cells using ERalpha-Ser167 RLASTN... | 22464132 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22464132 | 10.1016/j.bmcl.2012.03.033 | Ribosomal protein S6 kinase alpha-3 | 1 |
| 22464132 | 10.1016/j.bmcl.2012.03.033 | MCF7 | 1 |
| 22464132 | 10.1016/j.bmcl.2012.03.033 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine