Compound Detail
CHEMBL4074207
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Basic Information
| ChEMBL ID | CHEMBL4074207 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWBDPWSULFCJEF-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
445.9
MW (Da)
6.11
ALogP
4
HBA
3
HBD
88.7
PSA (Ų)
0.53
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.92
EC50 1 meas. best 4.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hs 683 CHEMBL612596 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
| NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462 | IC50 | 4.73 | 4.73 | 18500.0 | 1 |
| Aorta CHEMBL613606 | EC50 | 4.73 | 4.73 | 18700.0 | 1 |
| T98G CHEMBL614775 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| NAD-dependent protein deacetylase sirtuin-1 CHEMBL4506 | IC50 | 4.49 | 4.49 | 32100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hs 683 | IC50 | = | 12000.0 | nM | 4.92 | Antiproliferative activity against human Hs683 cells after 72 hrs by MTT assay | 28475330 |
| Unchecked | IC50 | = | 18000.0 | nM | 4.75 | Antiproliferative activity against human U373 cells after 72 hrs by MTT assay | 28475330 |
| Aorta | EC50 | = | 18700.0 | nM | 4.73 | Myorelaxant activity in aortic rings isolated from Wistar rat assessed as reduct... | 27267004 |
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 18500.0 | nM | 4.73 | Inhibition of N-terminal His-tagged recombinant human SIRT-2 expressed in Escher... | 28475330 |
| T98G | IC50 | = | 20000.0 | nM | 4.7 | Antiproliferative activity against human T98G cells after 72 hrs by MTT assay | 28475330 |
| NAD-dependent protein deacetylase sirtuin-1 | IC50 | = | 32100.0 | nM | 4.49 | Inhibition of N-terminal His-tagged recombinant human SIRT-1 expressed in Escher... | 28475330 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28475330 | 10.1021/acs.jmedchem.7b00533 | Unchecked | 4 |
| 27267004 | 10.1016/j.ejmech.2016.05.042 | Unchecked | 2 |
| 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 |
| 27267004 | 10.1016/j.ejmech.2016.05.042 | Aorta | 1 |
Data from ChEMBL 36 via Core Engine