Compound Detail
CHEMBL1355541
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CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1[C@H](O)C[C@@]2(C)C3CC=C4C(CC[C@@H](O)C4(C)C)[C@]3(CO)C(=O)C[C@]12C
Basic Information
| ChEMBL ID | CHEMBL1355541 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DGIGXLXLGBAJJN-GAOPQPCESA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
560.7
MW (Da)
3.29
ALogP
8
HBA
4
HBD
141.4
PSA (Ų)
0.22
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 7.1 | 6.562 | 80.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 80.0 | nM | 7.1 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... | - |
| Unchecked | EC50 | = | 82.0 | nM | 7.09 | PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi... | - |
| Unchecked | EC50 | = | 83.0 | nM | 7.08 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... | - |
| Unchecked | EC50 | = | 330.0 | nM | 6.48 | PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... | - |
| Unchecked | EC50 | = | 8649.0 | nM | 5.06 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... | - |
Data from ChEMBL 36 via Core Engine