Compound Detail
CHEMBL1316831
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COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1.Cl
Basic Information
| ChEMBL ID | CHEMBL1316831 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GUGHGUXZJWAIAS-YCPWTVMKSA-N |
| Parent Compound | CHEMBL1617377 |
| Active Moiety | CHEMBL1617377 |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
527.5
MW (Da)
1.03
ALogP
11
HBA
5
HBD
185.8
PSA (Ų)
0.31
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 6.99 | 6.8075 | 102.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 102.0 | nM | 6.99 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... | - |
| Unchecked | EC50 | = | 157.0 | nM | 6.8 | PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi... | - |
| Unchecked | EC50 | = | 157.0 | nM | 6.8 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... | - |
| Unchecked | EC50 | = | 230.0 | nM | 6.64 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... | - |
Data from ChEMBL 36 via Core Engine