Compound Detail
CHEMBL4638983
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Basic Information
| ChEMBL ID | CHEMBL4638983 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CJQGLLUJIVNREL-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
581.9
MW (Da)
8.71
ALogP
4
HBA
3
HBD
79.5
PSA (Ų)
0.10
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462 | IC50 | 7.7 | 7.59 | 20.0 | 3 |
| MCF7 CHEMBL387 | IC50 | 5.08 | 5.08 | 8400.0 | 1 |
| MDA-MB-468 CHEMBL614335 | IC50 | 5.07 | 5.07 | 8600.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.47 | 4.47 | 34100.0 | 1 |
| NAD-dependent protein deacetylase sirtuin-1 CHEMBL4506 | IC50 | 4.01 | 4.01 | 98000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of sirtuin 2 (unknown origin) | 30342425 |
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 28.0 | nM | 7.55 | Inhibition of human SIRT2 expressed in Escherichia coli BL21 using acetyl-H3K9 b... | 34303869 |
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of SIRT2 (unknown origin) | 39106658 |
| MCF7 | IC50 | = | 8400.0 | nM | 5.08 | Cytotoxicity against human MCF7 cells assessed as cell viability measured after ... | 34303869 |
| MDA-MB-468 | IC50 | = | 8600.0 | nM | 5.07 | Cytotoxicity against human MDA-MB-468 cells assessed as cell viability measured ... | 34303869 |
| MDA-MB-231 | IC50 | = | 34100.0 | nM | 4.47 | Cytotoxicity against human MDA-MB-231 cells assessed as cell viability measured ... | 34303869 |
| NAD-dependent protein deacetylase sirtuin-1 | IC50 | = | 98000.0 | nM | 4.01 | Inhibition of SIRT1 (unknown origin) | 39106658 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30342425 | 10.1016/j.ejmech.2018.10.028 | NAD-dependent protein deacetylase sirtuin-2 | 1 |
| 34303869 | 10.1016/j.ejmech.2021.113709 | NAD-dependent protein deacetylase sirtuin-2 | 1 |
| 34303869 | 10.1016/j.ejmech.2021.113709 | MCF7 | 1 |
| 34303869 | 10.1016/j.ejmech.2021.113709 | MDA-MB-468 | 1 |
| 34303869 | 10.1016/j.ejmech.2021.113709 | MDA-MB-231 | 1 |
| 39106658 | 10.1016/j.ejmech.2024.116732 | NAD-dependent protein deacetylase sirtuin-1 | 1 |
| 39106658 | 10.1016/j.ejmech.2024.116732 | NAD-dependent protein deacetylase sirtuin-2 | 1 |
| 39106658 | 10.1016/j.ejmech.2024.116732 | NAD-dependent protein deacetylase sirtuin-3, mitochondrial | 1 |
| 39106658 | 10.1016/j.ejmech.2024.116732 | NAD-dependent protein deacylase sirtuin-5, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine