Compound Detail
CHEMBL1985299
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CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2C1c1ccc(OC)cc1OC
Basic Information
| ChEMBL ID | CHEMBL1985299 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXYWNTLNDQUJIS-YBFXNURJSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
525.5
MW (Da)
2.43
ALogP
11
HBA
1
HBD
142.5
PSA (Ų)
0.28
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Intestinal-type alkaline phosphatase CHEMBL3151 | IC50 | 5.32 | 5.32 | 4770.0 | 1 |
| Alkaline phosphatase, tissue-nonspecific isozyme CHEMBL5979 | IC50 | 4.11 | 4.11 | 77100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Intestinal-type alkaline phosphatase | IC50 | = | 4770.0 | nM | 5.32 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... | - |
| Alkaline phosphatase, tissue-nonspecific isozyme | IC50 | = | 77100.0 | nM | 4.11 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intesti... | - |
Data from ChEMBL 36 via Core Engine