Compound Detail
CHEMBL3964988
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CC(=O)Oc1cc2c(c(OC(C)=O)c1OC(C)=O)C(=O)C1(OC(C)=O)C=CC2C2C(=O)OC(=O)C21
Basic Information
| ChEMBL ID | CHEMBL3964988 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QVDRSMPYTHOOSB-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
486.4
MW (Da)
0.93
ALogP
12
HBA
0
HBD
165.6
PSA (Ų)
0.26
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 1/2 CHEMBL3885644 | IC50 | 4.83 | 4.83 | 14820.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 1/2 | IC50 | = | 14820.0 | nM | 4.83 | Antagonist activity at TLR1/2 in mouse RAW264.7 cells assessed as inhibition of ... | - |
Data from ChEMBL 36 via Core Engine