Compound Detail
CHEMBL1419228
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CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O
Basic Information
| ChEMBL ID | CHEMBL1419228 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RTATXGUCZHCSNG-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
594.5
MW (Da)
-1.39
ALogP
15
HBA
9
HBD
249.2
PSA (Ų)
0.16
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.45 | 5.0067 | 3567.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3567.0 | nM | 5.45 | PubChem BioAssay. Counterscreen for inhibitors of LEDGF/p75-dependent integratio... | - |
| Unchecked | IC50 | = | 8682.0 | nM | 5.06 | PubChem BioAssay. TR-FRET-based biochemical high throughput dose response assay ... | - |
| Unchecked | IC50 | = | 30940.0 | nM | 4.51 | PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified... | - |
Data from ChEMBL 36 via Core Engine