Compound Detail
CHEMBL1425538
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O=C(O[C@@H]1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]([C@H]1O)[C@@H]2O)c1cc(O)c(O)c(O)c1
Basic Information
| ChEMBL ID | CHEMBL1425538 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUSDEZXZIZRFGC-NLRGORRRSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
634.5
MW (Da)
-0.30
ALogP
18
HBA
11
HBD
310.7
PSA (Ų)
0.10
QED
3
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Troponin, cardiac muscle CHEMBL2095202 | IC50 | 6.17 | 6.17 | 676.8 | 1 |
| Transitional endoplasmic reticulum ATPase CHEMBL1075145 | IC50 | 5.38 | 5.38 | 4195.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | IC50 | 5.35 | 5.35 | 4484.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Troponin, cardiac muscle | IC50 | = | 676.76 | nM | 6.17 | PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... | - |
| Transitional endoplasmic reticulum ATPase | IC50 | = | 4195.0 | nM | 5.38 | PUBCHEM_BIOASSAY: Dose response biochemical high throughput screening assay for ... | - |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | IC50 | = | 4484.9 | nM | 5.35 | PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito... | - |
Data from ChEMBL 36 via Core Engine