Compound Detail
CHEMBL2017519
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CCCNC(=O)O[C@@H]1[C@@H](OC(=O)NCCC)[C@@H](O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H]1C
Basic Information
| ChEMBL ID | CHEMBL2017519 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FFBNBUQCPQARMQ-QHOMFEBYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
602.6
MW (Da)
3.07
ALogP
12
HBA
6
HBD
206.2
PSA (Ų)
0.21
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ribosomal protein S6 kinase alpha-3 CHEMBL2345 | IC50 | 6.06 | 6.06 | 869.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.33 | 4.33 | 46400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ribosomal protein S6 kinase alpha-3 | IC50 | = | 869.0 | nM | 6.06 | Inhibition of His-tagged RSK2 expressed in Sf9 cells using ERalpha-Ser167 RLASTN... | 22464132 |
| MCF7 | IC50 | = | 46400.0 | nM | 4.33 | Antiproliferative activity against human MCF7 cells after 48 hrs by CellTiter-Gl... | 22464132 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22464132 | 10.1016/j.bmcl.2012.03.033 | MCF7 | 7 |
| 22464132 | 10.1016/j.bmcl.2012.03.033 | Ribosomal protein S6 kinase alpha-3 | 1 |
| 22464132 | 10.1016/j.bmcl.2012.03.033 | MCF-10A | 1 |
Data from ChEMBL 36 via Core Engine