Compound Detail
CHEMBL1325366
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C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL1325366 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SKOCCRDVSSOREC-LSSIHSGASA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
610.5
MW (Da)
-1.69
ALogP
16
HBA
10
HBD
269.4
PSA (Ų)
0.14
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.66
IC50 2 meas. best 5.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Intestinal-type alkaline phosphatase CHEMBL3151 | IC50 | 5.25 | 5.25 | 5660.0 | 1 |
| Alkaline phosphatase, tissue-nonspecific isozyme CHEMBL5979 | IC50 | 4.97 | 4.97 | 10800.0 | 1 |
| Intestinal-type alkaline phosphatase CHEMBL5573 | EC50 | 4.66 | 4.66 | 22000.0 | 1 |
| Alkaline phosphatase, germ cell type CHEMBL3402 | EC50 | 4.65 | 4.65 | 22600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Intestinal-type alkaline phosphatase | IC50 | = | 5660.0 | nM | 5.25 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... | - |
| Alkaline phosphatase, tissue-nonspecific isozyme | IC50 | = | 10800.0 | nM | 4.97 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intesti... | - |
| Intestinal-type alkaline phosphatase | EC50 | = | 22000.0 | nM | 4.66 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intesti... | - |
| Alkaline phosphatase, germ cell type | EC50 | = | 22600.0 | nM | 4.65 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intesti... | - |
Data from ChEMBL 36 via Core Engine