Compound Detail
CHEMBL1448627
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C=C(C=O)C[C@@H]1C[C@H](O)C2OC3C[C@]4(C)OC5/C=C\CC6OC7C(CC=CCC6OC5CCCC4OC3CC2O1)OC1CC2OC3CC(=O)OC3C[C@@H](C)C[C@@]2(C)OC1C[C@@H]7C
Basic Information
| ChEMBL ID | CHEMBL1448627 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MGVIMUPHKPHTKF-YDUJBURPSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
867.1
MW (Da)
5.95
ALogP
13
HBA
1
HBD
146.7
PSA (Ų)
0.15
QED
3
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.99 | 5.4167 | 1020.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1020.0 | nM | 5.99 | PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... | - |
| Unchecked | IC50 | = | 1390.0 | nM | 5.86 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... | - |
| Unchecked | IC50 | = | 39800.0 | nM | 4.4 | PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce... | - |
Data from ChEMBL 36 via Core Engine