Compound Detail
CHEMBL4444104
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cc(OC)cc(Sc2ccc(C(c3ccccc3)N(C)c3ncc4c(N)nc(N)nc4n3)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL4444104 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LMYZUTDXGMIODL-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
525.6
MW (Da)
4.98
ALogP
10
HBA
2
HBD
125.3
PSA (Ų)
0.29
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacetylase CHEMBL4523517 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462 | IC50 | 4.81 | 4.74 | 15600.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein deacetylase | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of recombinant Schistosoma mansoni sirtuin 2 (21 to 322 residues) exp... | 31496251 |
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 15600.0 | nM | 4.81 | Inhibition of N-terminal His6 tagged human sirtuin 2 (25 to 389 residues) assess... | 31496251 |
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 21500.0 | nM | 4.67 | Inhibition of N-terminal His6 tagged human sirtuin 2 (25 to 389 residues) using ... | 31496251 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31496251 | 10.1021/acs.jmedchem.9b00638 | Schistosoma mansoni | 3 |
| 31496251 | 10.1021/acs.jmedchem.9b00638 | NAD-dependent protein deacetylase | 2 |
| 31496251 | 10.1021/acs.jmedchem.9b00638 | NAD-dependent protein deacetylase sirtuin-2 | 2 |
| 31496251 | 10.1021/acs.jmedchem.9b00638 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine