Compound Detail
CHEMBL1724452
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C[n+]1c(-c2ccccc2)cc2c(=Cc3ccc([N+](=O)[O-])cc3)c3ccccc3n21.O=S(=O)([O-])C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL1724452 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRILKACDATXKOV-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1740266 |
| Active Moiety | CHEMBL1740266 |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
380.4
MW (Da)
4.04
ALogP
3
HBA
0
HBD
51.4
PSA (Ų)
0.27
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.38 | 5.185 | 4138.0 | 2 |
| Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase CHEMBL1741212 | IC50 | 4.51 | 4.4 | 31000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 4138.0 | nM | 5.38 | PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve... | - |
| Unchecked | IC50 | = | 10173.0 | nM | 4.99 | PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ... | - |
| Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase | IC50 | = | 31000.0 | nM | 4.51 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... | - |
| Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase | IC50 | = | 51500.0 | nM | 4.29 | PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de... | - |
Data from ChEMBL 36 via Core Engine