Compound Detail
CHEMBL1473676
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C/C=C(\C)C(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C3[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@H](O)C[C@H]1OC[C@@]31OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL1473676 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DBXFAPJCZABTDR-IRWSQOEYSA-N |
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
831.9
MW (Da)
3.39
ALogP
14
HBA
4
HBD
221.3
PSA (Ų)
0.12
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 7.96
IC50 1 meas. best 7.0
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 11.0 | nM | 7.96 | PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Primary HTS to Identify ... | - |
| Unchecked | EC50 | = | 92.0 | nM | 7.04 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... | - |
| Unchecked | IC50 | = | 100.7 | nM | 7.0 | PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... | - |
| Unchecked | EC50 | = | 110.0 | nM | 6.96 | PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi... | - |
| Unchecked | EC50 | = | 171.0 | nM | 6.77 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... | - |
| BJ | EC50 | = | 189.0 | nM | 6.72 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... | - |
| Unchecked | EC50 | = | 190.0 | nM | 6.72 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... | - |
| Unchecked | EC50 | = | 1713.0 | nM | 5.77 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... | - |
Data from ChEMBL 36 via Core Engine