Compound Detail
CHEMBL1450796
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Basic Information
| ChEMBL ID | CHEMBL1450796 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADLBKNFHIOUYGV-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
283.3
MW (Da)
0.35
ALogP
7
HBA
0
HBD
82.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.54
IC50 1 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-1 CHEMBL4506 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Tyrosyl-DNA phosphodiesterase 2 CHEMBL2169736 | EC50 | 6.54 | 6.54 | 290.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-1 | IC50 | = | 110.0 | nM | 6.96 | Inhibition of human SIRT1 using biotinylated peptide with an acetylated FLAG seq... | 27153347 |
| Tyrosyl-DNA phosphodiesterase 2 | EC50 | = | 290.0 | nM | 6.54 | Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as sub... | 23859074 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23859074 | 10.1021/jm400568p | Tyrosyl-DNA phosphodiesterase 2 | 2 |
| 23859074 | 10.1021/jm400568p | Tyrosyl-DNA phosphodiesterase 1 | 1 |
| 23859074 | 10.1021/jm400568p | DNA repair nuclease/redox regulator APEX1 | 1 |
| 27153347 | 10.1016/j.ejmech.2016.04.063 | NAD-dependent protein deacetylase sirtuin-1 | 1 |
| 27153347 | 10.1016/j.ejmech.2016.04.063 | NAD-dependent protein deacetylase sirtuin-2 | 1 |
Data from ChEMBL 36 via Core Engine