Compound Detail
CHEMBL2013071
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COc1ccc2c(COC(=O)CCCCCn3cc(COc4ccc(-c5c(C)c(C)c(-c6ccc(O)cc6)c(O)c5O)cc4)nn3)cc(=O)oc2c1
Basic Information
| ChEMBL ID | CHEMBL2013071 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GLWAIBMVQLLVHS-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
705.8
MW (Da)
7.34
ALogP
12
HBA
3
HBD
166.4
PSA (Ų)
0.04
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RBL-2H3 CHEMBL614632 | IC50 | 9.26 | 9.26 | 0.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RBL-2H3 | IC50 | = | 0.55 | nM | 9.26 | Antiinflammatory activity in rat RBL2H3 cells assessed as inhibition of DNP-BSA-... | 22410084 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22410084 | 10.1016/j.bmcl.2012.02.034 | RBL-2H3 | 1 |
Data from ChEMBL 36 via Core Engine