Compound Detail
CHEMBL1354927
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CC(=O)O[C@H]1C(=O)[C@@]2(C)C([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)Cc4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL1354927 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZNHNNRQMRNHUFB-MAQSHJDHSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
868.0
MW (Da)
3.66
ALogP
14
HBA
4
HBD
221.3
PSA (Ų)
0.12
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.4 | 5.37 | 396.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 396.19 | nM | 6.4 | PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... | - |
| Unchecked | IC50 | = | 45600.0 | nM | 4.34 | PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... | - |
Data from ChEMBL 36 via Core Engine