Compound Detail
CHEMBL4465293
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 | CHEMBL4465293 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JYBYRHHEZONZJB-UHFFFAOYSA-N |
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
297.4
MW (Da)
2.58
ALogP
3
HBA
3
HBD
70.2
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 10 meas. best 7.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) CHEMBL2111363 | IC50 | 7.31 | 7.31 | 48.8 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.03 | 7.03 | 93.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 6.32 | 6.32 | 474.1 | 1 |
| 4T1 CHEMBL612589 | IC50 | 5.01 | 5.01 | 9740.0 | 1 |
| B16-F10 CHEMBL612656 | IC50 | 4.93 | 4.93 | 11680.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.88 | 4.88 | 13130.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.59 | 4.59 | 25650.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) | IC50 | = | 48.75 | nM | 7.31 | Inhibition of recombinant human C-terminal GST/His-tagged HDAC3 (1 to 428 residu... | 32321249 |
| Histone deacetylase 1 | IC50 | = | 93.05 | nM | 7.03 | Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as su... | 32321249 |
| Histone deacetylase 2 | IC50 | = | 474.1 | nM | 6.32 | Inhibition of recombinant human HDAC2 expressed in baculovirus expression system... | 32321249 |
| 4T1 | IC50 | = | 9740.0 | nM | 5.01 | Cytotoxicity against mouse 4T1 cells assessed as inhibition of cell viability fo... | 35635949 |
| B16-F10 | IC50 | = | 11680.0 | nM | 4.93 | Cytotoxicity against mouse B16-F10 cells assessed as inhibition of cell viabilit... | 35635949 |
| A549 | IC50 | = | 13130.0 | nM | 4.88 | Cytotoxicity against human A549 cells assessed as inhibition of cell viability f... | 35635949 |
| MCF7 | IC50 | = | 25650.0 | nM | 4.59 | Cytotoxicity against human MCF7 cells assessed as inhibition of cell viability f... | 35635949 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35635949 | 10.1016/j.ejmech.2022.114470 | Histone deacetylase 3 | 2 |
| 32321249 | 10.1021/acs.jmedchem.0c00442 | Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) | 1 |
| 32321249 | 10.1021/acs.jmedchem.0c00442 | Histone deacetylase 2 | 1 |
| 32321249 | 10.1021/acs.jmedchem.0c00442 | Histone deacetylase 1 | 1 |
| 32321249 | 10.1021/acs.jmedchem.0c00442 | Histone deacetylase 6 | 1 |
| 35635949 | 10.1016/j.ejmech.2022.114470 | A549 | 1 |
| 35635949 | 10.1016/j.ejmech.2022.114470 | B16-F10 | 1 |
| 35635949 | 10.1016/j.ejmech.2022.114470 | MCF7 | 1 |
| 35635949 | 10.1016/j.ejmech.2022.114470 | 4T1 | 1 |
| 35635949 | 10.1016/j.ejmech.2022.114470 | HEK293 | 1 |
| 35635949 | 10.1016/j.ejmech.2022.114470 | Unchecked | 1 |
| 35635949 | 10.1016/j.ejmech.2022.114470 | RAW264.7 | 1 |
Data from ChEMBL 36 via Core Engine