Compound Detail
CHEMBL4465620
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O=C1CNC(=O)[C@H](CCCCNC(=S)CNC(=O)c2ccccc2Nc2cccc(OCCc3ccccc3)c2)N1
Basic Information
| ChEMBL ID | CHEMBL4465620 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MTBMBXFNDPBHBW-MHZLTWQESA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
573.7
MW (Da)
3.48
ALogP
6
HBA
5
HBD
120.6
PSA (Ų)
0.15
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.51
Ki 1 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462 | Ki | 7.17 | 7.17 | 68.0 | 1 |
| NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
| NAD-dependent protein deacetylase sirtuin-3, mitochondrial CHEMBL4461 | IC50 | 4.16 | 4.16 | 69200.0 | 1 |
| NAD-dependent protein deacetylase sirtuin-1 CHEMBL4506 | IC50 | 4.11 | 4.11 | 77400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 | Ki | = | 68.0 | nM | 7.17 | Inhibition of human N-terminal His-tagged SIRT2 expressed in Escherichia coli us... | 31144814 |
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 310.0 | nM | 6.51 | Inhibition of human N-terminal His-tagged SIRT2 expressed in Escherichia coli us... | 31144814 |
| NAD-dependent protein deacetylase sirtuin-3, mitochondrial | IC50 | = | 69200.0 | nM | 4.16 | Inhibition of human N-terminal His-tagged SIRT3 (102 to 399 residues) expressed ... | 31144814 |
| NAD-dependent protein deacetylase sirtuin-1 | IC50 | = | 77400.0 | nM | 4.11 | Inhibition of human N-terminal His-tagged SIRT1 expressed in Escherichia coli us... | 31144814 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31144814 | 10.1021/acs.jmedchem.9b00255 | NAD-dependent protein deacetylase sirtuin-2 | 10 |
| 31144814 | 10.1021/acs.jmedchem.9b00255 | NAD-dependent protein deacetylase sirtuin-1 | 5 |
| 31144814 | 10.1021/acs.jmedchem.9b00255 | MCF7 | 3 |
| 31144814 | 10.1021/acs.jmedchem.9b00255 | Unchecked | 2 |
| 31144814 | 10.1021/acs.jmedchem.9b00255 | N2a | 2 |
| 31144814 | 10.1021/acs.jmedchem.9b00255 | NAD-dependent protein deacetylase sirtuin-3, mitochondrial | 1 |
| 31144814 | 10.1021/acs.jmedchem.9b00255 | NAD-dependent protein deacylase sirtuin-5, mitochondrial | 1 |
| 31144814 | 10.1021/acs.jmedchem.9b00255 | Histone deacetylase | 1 |
| 31144814 | 10.1021/acs.jmedchem.9b00255 | Lysine-specific demethylase 5A | 1 |
Data from ChEMBL 36 via Core Engine