Compound Detail
CHEMBL1717022
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O=c1c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2sn1-c1ccc(OC(F)(F)Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL1717022 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OOXINTWQVJGTRU-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
417.7
MW (Da)
4.04
ALogP
8
HBA
0
HBD
117.5
PSA (Ų)
0.35
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphoethanolamine/phosphocholine phosphatase CHEMBL6113 | IC50 | 6.63 | 6.63 | 233.0 | 1 |
| Mannose-6-phosphate isomerase CHEMBL2758 | IC50 | 5.67 | 5.67 | 2140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphoethanolamine/phosphocholine phosphatase | IC50 | = | 233.0 | nM | 6.63 | PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay... | - |
| Mannose-6-phosphate isomerase | IC50 | = | 2140.0 | nM | 5.67 | PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase ... | - |
Data from ChEMBL 36 via Core Engine