Compound Detail
CHEMBL1160025
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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
Basic Information
| ChEMBL ID | CHEMBL1160025 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IYZXGLGVLYBKAI-UHFFFAOYSA-N |
2
Targets
2
Activities
2
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 1 meas. best 6.6
Ki 1 meas. best 6.1
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 |
| Choline O-acetyltransferase CHEMBL4039 | Ki | 6.1 | 6.1 | 800.0 | 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 after 25 mins by fluorescence assay | 25280182 |
| Choline O-acetyltransferase | Ki | = | 800.0 | nM | 6.1 | Inhibition of choline acetyltransferase isolated from squid head ganglia | 7310833 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7310833 | 10.1021/jm00144a035 | Choline O-acetyltransferase | 1 |
| 25280182 | 10.1021/jm500865u | DNA repair nuclease/redox regulator APEX1 | 1 |
Data from ChEMBL 36 via Core Engine