Compound Detail
CHEMBL1365553
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Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccc(S(=O)(=O)[O-])cc4)n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL1365553 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WDPGNDHCHKUGLY-UHFFFAOYSA-K |
| Parent Compound | CHEMBL1160025 |
| Active Moiety | CHEMBL1160025 |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
774.2
MW (Da)
3.85
ALogP
15
HBA
7
HBD
298.0
PSA (Ų)
0.08
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA repair nuclease/redox regulator APEX1 CHEMBL5619 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| Protein GrpE CHEMBL1293284 | IC50 | 6.26 | 6.02 | 550.6 | 2 |
| P2Y purinoceptor 4 CHEMBL2123 | IC50 | 6.2 | 6.2 | 625.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA repair nuclease/redox regulator APEX1 | IC50 | = | 250.0 | nM | 6.6 | Inhibition of human APE1 preincubated for 15 mins followed by substrate addition... | 28161249 |
| Protein GrpE | IC50 | = | 550.58 | nM | 6.26 | PUBCHEM_BIOASSAY: Dose Response Confirmation for DnaK Inhibitors. (Class of assa... | - |
| P2Y purinoceptor 4 | IC50 | = | 625.0 | nM | 6.2 | Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells ass... | 28306255 |
| Protein GrpE | IC50 | = | 1664.33 | nM | 5.78 | PUBCHEM_BIOASSAY: Dose Response Confirmation for DnaK Inhibitors. (Class of assa... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28306255 | 10.1021/acs.jmedchem.7b00030 | P2Y purinoceptor 4 | 1 |
| 28161249 | 10.1016/j.bmc.2017.01.028 | DNA repair nuclease/redox regulator APEX1 | 1 |
Data from ChEMBL 36 via Core Engine