Compound Detail
CHEMBL217468
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Basic Information
| ChEMBL ID | CHEMBL217468 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDBYBHGAZJKMEL-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
343.4
MW (Da)
2.95
ALogP
6
HBA
2
HBD
76.4
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.46 | 6.46 | 350.0 | 2 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
| MKN-45 CHEMBL614354 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of... | 17095213 |
| Histone deacetylase | IC50 | = | 20.0 | nM | 7.7 | Inhibition of HDAC from human HeLa cells | 18247554 |
| MCF7 | IC50 | = | 350.0 | nM | 6.46 | Inhibition of MCF7 cell proliferation (mean of two experiments) | 17095213 |
| MCF7 | IC50 | = | 350.0 | nM | 6.46 | Inhibition of human MCF7 cells | 18247554 |
| MDA-MB-231 | IC50 | = | 750.0 | nM | 6.12 | Inhibition of MDA-MB-231 cell proliferation (mean of two experiments) | 17095213 |
| MKN-45 | IC50 | = | 750.0 | nM | 6.12 | Antiproliferative activity against human MKN45 cells | 18247554 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17095213 | 10.1016/j.bmcl.2006.10.048 | Histone deacetylase 1 | 1 |
| 17095213 | 10.1016/j.bmcl.2006.10.048 | MCF7 | 1 |
| 17095213 | 10.1016/j.bmcl.2006.10.048 | MDA-MB-231 | 1 |
| 18247554 | 10.1021/jm7011408 | Histone deacetylase | 1 |
| 18247554 | 10.1021/jm7011408 | MKN-45 | 1 |
| 18247554 | 10.1021/jm7011408 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine