Compound Detail
CHEMBL4636862
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O=C(O)CCNC(=S)NCCCC[C@H](NS(=O)(=O)c1cccc(F)c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCC1
Basic Information
| ChEMBL ID | CHEMBL4636862 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEJMWPNVCQYZKG-SVBPBHIXSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
674.8
MW (Da)
2.46
ALogP
6
HBA
7
HBD
181.5
PSA (Ų)
0.08
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.96
Ki 1 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacylase sirtuin-5, mitochondrial CHEMBL2163183 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| NAD-dependent protein deacylase sirtuin-5, mitochondrial CHEMBL2163183 | IC50 | 6.96 | 6.96 | 110.0 | 3 |
| NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| SKM-1 CHEMBL2366085 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| MOLM-13 CHEMBL3706572 | IC50 | 4.54 | 4.54 | 29000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein deacylase sirtuin-5, mitochondrial | Ki | = | 6.0 | nM | 8.22 | Binding affinity to SIRT5 (unknown origin) assessed as deglutarylase activity by... | 35802779 |
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 110.0 | nM | 6.96 | Inhibition of sirtuin 2 (unknown origin) | 30342425 |
| NAD-dependent protein deacylase sirtuin-5, mitochondrial | IC50 | = | 110.0 | nM | 6.96 | Inhibition of SIRT5 (unknown origin) | 34461505 |
| NAD-dependent protein deacylase sirtuin-5, mitochondrial | IC50 | = | 110.0 | nM | 6.96 | Inhibition of SIRT5 deglutarylase activity (unknown origin) | 35802779 |
| NAD-dependent protein deacylase sirtuin-5, mitochondrial | IC50 | = | 110.0 | nM | 6.96 | Inhibition of human SIRT5 | 36543033 |
| SKM-1 | IC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity against human SKM-1 cells | 35802779 |
| MOLM-13 | IC50 | = | 29000.0 | nM | 4.54 | Cytotoxicity against human MOLM-13 cells | 35802779 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35802779 | 10.1021/acs.jmedchem.2c00687 | NAD-dependent protein deacylase sirtuin-5, mitochondrial | 2 |
| 35802779 | 10.1021/acs.jmedchem.2c00687 | OCI-AML2 | 2 |
| 35802779 | 10.1021/acs.jmedchem.2c00687 | SKM-1 | 2 |
| - | 10.6019/CHEMBL5724796 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Bromodomain-containing protein 4 | 1 |
| - | 10.6019/CHEMBL5724796 | Transcription intermediary factor 1-alpha | 1 |
| - | 10.6019/CHEMBL5724796 | Peregrin | 1 |
| - | 10.6019/CHEMBL5724796 | Fibroblast growth factor receptor 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL5724796 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5724796 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5724796 | Glycogen synthase kinase-3 beta | 1 |
| 30342425 | 10.1016/j.ejmech.2018.10.028 | NAD-dependent protein deacetylase sirtuin-2 | 1 |
| - | 10.6019/CHEMBL5724796 | Casein kinase I isoform delta | 1 |
| 36543033 | 10.1016/j.ejmech.2022.115024 | NAD-dependent protein deacylase sirtuin-5, mitochondrial | 1 |
| 35802779 | 10.1021/acs.jmedchem.2c00687 | MOLM-13 | 1 |
| 35436671 | 10.1016/j.ejmech.2022.114363 | NAD-dependent protein deacylase sirtuin-5, mitochondrial | 1 |
| 34461505 | 10.1016/j.ejmech.2021.113803 | NAD-dependent protein deacylase sirtuin-5, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine