Compound Detail
CHEMBL1712104
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COC1=CC(=O)[C@]2(C=C1OC)OC[C@@H]1Oc3c(ccc4c3C=CC(C)(C)O4)C(=O)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL1712104 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SEEWCETYCHIPHH-GWJPWWOOSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
410.4
MW (Da)
2.84
ALogP
7
HBA
0
HBD
80.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.21
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 610.0 | nM | 6.21 | PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of bot... | - |
| Unchecked | IC50 | = | 23000.0 | nM | 4.64 | PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of both... | - |
| Jurkat | IC50 | = | 28700.0 | nM | 4.54 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of b... | - |
| Unchecked | IC50 | = | 47700.0 | nM | 4.32 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of both... | - |
Data from ChEMBL 36 via Core Engine