Compound Detail
CHEMBL1468796
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O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12
Basic Information
| ChEMBL ID | CHEMBL1468796 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLAPMLGJVGLZOV-YWFAZRBLSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
448.4
MW (Da)
-0.20
ALogP
11
HBA
8
HBD
201.3
PSA (Ų)
0.25
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.61 | 5.645 | 245.3 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 245.27 | nM | 6.61 | PubChem BioAssay. Counterscreen for inhibitors of LEDGF/p75-dependent integratio... | - |
| Unchecked | IC50 | = | 1255.0 | nM | 5.9 | PubChem BioAssay. TR-FRET-based biochemical high throughput dose response assay ... | - |
| Unchecked | IC50 | = | 4810.0 | nM | 5.32 | PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified... | - |
| Unchecked | IC50 | = | 17960.0 | nM | 4.75 | PUBCHEM_BIOASSAY: A Cell Based HTS Approach for the Discovery of New Inhibitors ... | - |
Data from ChEMBL 36 via Core Engine