Compound Detail
CHEMBL5594018
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CCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCCN(CC)CC
Basic Information
| ChEMBL ID | CHEMBL5594018 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GXLIKKCGQQKLKQ-XIFFEERXSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
616.9
MW (Da)
7.51
ALogP
5
HBA
3
HBD
99.8
PSA (Ų)
0.08
QED
2
Ro5 Violations
28
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.92 | 4.92 | 12150.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.9 | 4.9 | 12720.0 | 1 |
| KARPAS-422 CHEMBL2366368 | IC50 | 4.73 | 4.73 | 18710.0 | 1 |
| OCI-Ly7 CHEMBL4523564 | IC50 | 4.56 | 4.56 | 27620.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 900.0 | nM | 6.05 | Inhibition of human SIRT2 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac... | 39191393 |
| MCF7 | IC50 | = | 12150.0 | nM | 4.92 | Inhibition of cell proliferation in human MCF7 cells incubated for 72 hrs by Cel... | 39191393 |
| MDA-MB-231 | IC50 | = | 12720.0 | nM | 4.9 | Inhibition of cell proliferation in human MDA-MB-231 cells incubated for 72 hrs ... | 39191393 |
| KARPAS-422 | IC50 | = | 18710.0 | nM | 4.73 | Inhibition of cell proliferation in human KARPAS-422 cells incubated for 72 hrs ... | 39191393 |
| OCI-Ly7 | IC50 | = | 27620.0 | nM | 4.56 | Inhibition of cell proliferation in human OCILY7 cells incubated for 72 hrs by C... | 39191393 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39191393 | 10.1021/acs.jmedchem.4c01053 | NAD-dependent protein deacetylase sirtuin-1 | 1 |
| 39191393 | 10.1021/acs.jmedchem.4c01053 | NAD-dependent protein deacetylase sirtuin-2 | 1 |
| 39191393 | 10.1021/acs.jmedchem.4c01053 | NAD-dependent protein deacetylase sirtuin-3, mitochondrial | 1 |
| 39191393 | 10.1021/acs.jmedchem.4c01053 | KARPAS-422 | 1 |
| 39191393 | 10.1021/acs.jmedchem.4c01053 | OCI-Ly7 | 1 |
| 39191393 | 10.1021/acs.jmedchem.4c01053 | MCF7 | 1 |
| 39191393 | 10.1021/acs.jmedchem.4c01053 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine