Compound Detail
CHEMBL4873811
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4873811 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DYZSQWJEPPEPAQ-UHFFFAOYSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
397.9
MW (Da)
2.82
ALogP
6
HBA
2
HBD
81.6
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 6.87 | 6.87 | 133.7 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.44 | 6.44 | 359.4 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 6.43 | 6.43 | 374.3 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 6.38 | 6.38 | 414.1 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.08 | 5.08 | 8400.0 | 1 |
| MDA-MB-436 CHEMBL4296465 | IC50 | 4.97 | 4.97 | 10600.0 | 1 |
| MDA-MB-468 CHEMBL614335 | IC50 | 4.84 | 4.84 | 14300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 56.0 | nM | 7.25 | Inhibition of HDAC6 (unknown origin) | 34139324 |
| Serine/threonine-protein kinase mTOR | IC50 | = | 133.7 | nM | 6.87 | Inhibition of mTOR (unknown origin) | 34139324 |
| Histone deacetylase 1 | IC50 | = | 359.4 | nM | 6.44 | Inhibition of HDAC1 (unknown origin) | 34139324 |
| Histone deacetylase 2 | IC50 | = | 374.3 | nM | 6.43 | Inhibition of HDAC2 (unknown origin) | 34139324 |
| Histone deacetylase 3 | IC50 | = | 414.1 | nM | 6.38 | Inhibition of HDAC3 (unknown origin) | 34139324 |
| MDA-MB-231 | IC50 | = | 8400.0 | nM | 5.08 | Antiproliferative activity against human MDA-MB-231 cells measured after 48 hrs | 34139324 |
| MDA-MB-436 | IC50 | = | 10600.0 | nM | 4.97 | Antiproliferative activity against human MDA-MB-436 cells measured after 48 hrs | 34139324 |
| MDA-MB-468 | IC50 | = | 14300.0 | nM | 4.84 | Antiproliferative activity against human MDA-MB-468 cells measured after 48 hrs | 34139324 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34139324 | 10.1016/j.bmcl.2021.128204 | MDA-MB-231 | 28 |
| 34139324 | 10.1016/j.bmcl.2021.128204 | Histone deacetylase 6 | 5 |
| 34139324 | 10.1016/j.bmcl.2021.128204 | Serine/threonine-protein kinase mTOR | 3 |
| 34139324 | 10.1016/j.bmcl.2021.128204 | Histone deacetylase 1 | 2 |
| 34139324 | 10.1016/j.bmcl.2021.128204 | Histone deacetylase 2 | 2 |
| 34139324 | 10.1016/j.bmcl.2021.128204 | Histone deacetylase 3 | 2 |
| 34139324 | 10.1016/j.bmcl.2021.128204 | MDA-MB-436 | 1 |
| 34139324 | 10.1016/j.bmcl.2021.128204 | MDA-MB-468 | 1 |
| 34139324 | 10.1016/j.bmcl.2021.128204 | MCF-10A | 1 |
| 34139324 | 10.1016/j.bmcl.2021.128204 | ADMET | 1 |
| 34139324 | 10.1016/j.bmcl.2021.128204 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine