Compound Detail
CHEMBL4084417
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CC(C)(C)OC(=O)Nc1ccc2c(c1)C(NC(=O)Nc1cccc([N+](=O)[O-])c1)CC(C)(C)O2
Basic Information
| ChEMBL ID | CHEMBL4084417 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZAYOKRLLIKITK-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
456.5
MW (Da)
5.37
ALogP
6
HBA
3
HBD
131.8
PSA (Ų)
0.42
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| T98G CHEMBL614775 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| Hs 683 CHEMBL612596 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
| NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462 | IC50 | 4.0 | 4.0 | 99800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1000.0 | nM | 6.0 | Antiproliferative activity against human U373 cells after 72 hrs by MTT assay | 28475330 |
| T98G | IC50 | = | 7000.0 | nM | 5.16 | Antiproliferative activity against human T98G cells after 72 hrs by MTT assay | 28475330 |
| Hs 683 | IC50 | = | 16000.0 | nM | 4.8 | Antiproliferative activity against human Hs683 cells after 72 hrs by MTT assay | 28475330 |
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 99800.0 | nM | 4.0 | Inhibition of N-terminal His-tagged recombinant human SIRT-2 expressed in Escher... | 28475330 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28475330 | 10.1021/acs.jmedchem.7b00533 | Unchecked | 4 |
| 28475330 | 10.1021/acs.jmedchem.7b00533 | Hs 683 | 1 |
| 28475330 | 10.1021/acs.jmedchem.7b00533 | T98G | 1 |
| 28475330 | 10.1021/acs.jmedchem.7b00533 | NAD-dependent protein deacetylase sirtuin-1 | 1 |
| 28475330 | 10.1021/acs.jmedchem.7b00533 | NAD-dependent protein deacetylase sirtuin-2 | 1 |
| 28475330 | 10.1021/acs.jmedchem.7b00533 | NAD-dependent protein deacetylase sirtuin-3, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine