Compound Detail
CHEMBL3222141
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Basic Information
| ChEMBL ID | CHEMBL3222141 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IYAYHZZWYNXHEQ-UHFFFAOYSA-N |
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
437.4
MW (Da)
4.27
ALogP
3
HBA
1
HBD
66.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 4.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462 | IC50 | 4.9 | 4.8214 | 12500.0 | 7 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 12500.0 | nM | 4.9 | Inhibition of sirtuin 2 (unknown origin) | 30342425 |
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 15500.0 | nM | 4.81 | Inhibition of recombinant human full length SIRT2 using fluorescent ZMAL as subs... | 24340169 |
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 15500.0 | nM | 4.81 | Inhibition of SIRT-2 (unknown origin) | 24602787 |
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 15500.0 | nM | 4.81 | Inhibition of SIRT-2 (unknown origin) | - |
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 15500.0 | nM | 4.81 | Inhibition of SIRT2 (unknown origin) | 26005542 |
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 15500.0 | nM | 4.81 | Inhibition of SIRT2 (unknown origin) | 36490325 |
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of human recombinant SIRT2 | 25515955 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24340169 | 10.1039/c2md00290f | MCF7 | 4 |
| 24340169 | 10.1039/c2md00290f | NAD-dependent protein deacetylase sirtuin-1 | 3 |
| 24340169 | 10.1039/c2md00290f | NAD-dependent protein deacetylase sirtuin-2 | 2 |
| 25515955 | 10.1016/j.bmc.2014.11.027 | NAD-dependent protein deacetylase sirtuin-2 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 24602787 | 10.1016/j.ejmech.2014.02.003 | NAD-dependent protein deacetylase sirtuin-2 | 1 |
| - | 10.1039/C1MD00199J | NAD-dependent protein deacetylase sirtuin-2 | 1 |
| 25515955 | 10.1016/j.bmc.2014.11.027 | NAD-dependent protein deacetylase sirtuin-1 | 1 |
| 25515955 | 10.1016/j.bmc.2014.11.027 | NAD-dependent protein deacetylase sirtuin-3, mitochondrial | 1 |
| 26005542 | 10.1021/acsmedchemlett.5b00075 | NAD-dependent protein deacetylase sirtuin-2 | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| 30469042 | 10.1016/j.ejmech.2018.11.031 | NAD-dependent protein deacetylase sirtuin-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 30342425 | 10.1016/j.ejmech.2018.10.028 | NAD-dependent protein deacetylase sirtuin-2 | 1 |
| 36490325 | 10.1021/acs.jmedchem.2c00799 | NAD-dependent protein deacetylase sirtuin-2 | 1 |
Data from ChEMBL 36 via Core Engine