Compound Detail
CHEMBL3735106
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C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCCCC(=O)NO)[C@H]3[C@@H]1CC[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL3735106 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GXYDLULYSCIKKT-WZPKHOIMSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
471.7
MW (Da)
6.24
ALogP
4
HBA
4
HBD
89.8
PSA (Ų)
0.17
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 6.29 | 6.13 | 510.0 | 2 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 6.02 | 6.02 | 960.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 5.94 | 5.94 | 1150.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.53 | 5.53 | 2930.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 510.0 | nM | 6.29 | Antagonist activity at luciferase-fused ERalpha in human HEK293 cells expressing... | 26613635 |
| Histone deacetylase 3 | IC50 | = | 960.0 | nM | 6.02 | Inhibition of human recombinant HDAC3 using Boc-Lys(Ac)-AMC as substrate after 3... | 26613635 |
| Estrogen receptor | IC50 | = | 1060.0 | nM | 5.97 | Antagonist activity at ERalpha in human T47D-KBLuc cells assessed as inhibition ... | 26613635 |
| Histone deacetylase 6 | IC50 | = | 1150.0 | nM | 5.94 | Inhibition of human recombinant HDAC6 using Boc-Lys(Ac)-AMC as substrate after 3... | 26613635 |
| MCF7 | IC50 | = | 2930.0 | nM | 5.53 | Antiproliferative activity against human MCF7 cells treated for 48 hrs followed ... | 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 |
Data from ChEMBL 36 via Core Engine