Compound Detail
CHEMBL1560237
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CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)C12)C3(C)C
Basic Information
| ChEMBL ID | CHEMBL1560237 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TYLVGQKNNUHXIP-BLDYGQTMSA-N |
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
811.9
MW (Da)
3.16
ALogP
13
HBA
5
HBD
215.2
PSA (Ų)
0.12
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 7.66
IC50 1 meas. best 6.8
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 22.0 | nM | 7.66 | PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Primary HTS to Identify ... | - |
| Unchecked | IC50 | = | 157.02 | nM | 6.8 | PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... | - |
| BJ | EC50 | = | 434.0 | nM | 6.36 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... | - |
| Unchecked | EC50 | = | 567.0 | nM | 6.25 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... | - |
| BJ | EC50 | = | 645.0 | nM | 6.19 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... | - |
| Unchecked | EC50 | = | 5967.0 | nM | 5.22 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... | - |
| BJ | EC50 | = | 44836.0 | nM | 4.35 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... | - |
Data from ChEMBL 36 via Core Engine