Compound Detail
CHEMBL1356785
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O=C(O)c1cc(O)c2c(c1)[C@@H]([C@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O
Basic Information
| ChEMBL ID | CHEMBL1356785 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPQVTOJGNYVQEO-OVYIKYHGSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
862.8
MW (Da)
-1.10
ALogP
18
HBA
12
HBD
348.0
PSA (Ų)
0.10
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Troponin, cardiac muscle CHEMBL2095202 | IC50 | 5.74 | 5.74 | 1819.0 | 1 |
| Hexokinase HKDC1 CHEMBL1741200 | IC50 | 5.39 | 5.39 | 4090.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.08 | 4.08 | 83560.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Troponin, cardiac muscle | IC50 | = | 1819.0 | nM | 5.74 | PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... | - |
| Hexokinase HKDC1 | IC50 | = | 4090.0 | nM | 5.39 | PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... | - |
| Unchecked | IC50 | = | 83560.0 | nM | 4.08 | PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... | - |
Data from ChEMBL 36 via Core Engine