Compound Detail
CHEMBL3735770
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CCCCN(O)C(=O)c1cccc(NC(=O)CCCCCS[C@@H]2Cc3cc(O)ccc3[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]32)c1
Basic Information
| ChEMBL ID | CHEMBL3735770 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JVMAHNUVIQGWMZ-XWIKPOQUSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
608.9
MW (Da)
7.15
ALogP
6
HBA
4
HBD
110.1
PSA (Ų)
0.12
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 7.3 | 7.025 | 50.0 | 2 |
| MCF7 CHEMBL387 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 5.81 | 5.81 | 1550.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.3 | 5.3 | 5020.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 4.36 | 4.36 | 43700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 50.0 | nM | 7.3 | Antagonist activity at luciferase-fused ERalpha in human HEK293 cells expressing... | 26613635 |
| Estrogen receptor | IC50 | = | 180.0 | nM | 6.75 | Antagonist activity at ERalpha in human T47D-KBLuc cells assessed as inhibition ... | 26613635 |
| MCF7 | IC50 | = | 340.0 | nM | 6.47 | Antiproliferative activity against human MCF7 cells treated for 48 hrs followed ... | 26613635 |
| Histone deacetylase 3 | IC50 | = | 1550.0 | nM | 5.81 | Inhibition of human recombinant HDAC3 using Boc-Lys(Ac)-AMC as substrate after 3... | 26613635 |
| MDA-MB-231 | IC50 | = | 5020.0 | nM | 5.3 | Antiproliferative activity against human MDA-MB-231 cells treated for 48 hrs fol... | 26613635 |
| Histone deacetylase 6 | IC50 | = | 43700.0 | nM | 4.36 | Inhibition of human recombinant HDAC6 using Boc-Lys(Ac)-AMC as substrate after 3... | 26613635 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26613635 | 10.1016/j.bmc.2015.11.005 | Estrogen receptor | 3 |
| 26613635 | 10.1016/j.bmc.2015.11.005 | Histone deacetylase 3 | 1 |
| 26613635 | 10.1016/j.bmc.2015.11.005 | Histone deacetylase 6 | 1 |
| 26613635 | 10.1016/j.bmc.2015.11.005 | MCF7 | 1 |
| 26613635 | 10.1016/j.bmc.2015.11.005 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine