Compound Detail
CHEMBL4587307
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O=C(Cc1ccc(O)cc1)Oc1c(OC(=O)Cc2ccc(O)cc2)c(-c2ccc(O)cc2)c(O)c(O)c1-c1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL4587307 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDIGVFNWRNLMNX-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
594.6
MW (Da)
5.55
ALogP
10
HBA
6
HBD
174.0
PSA (Ų)
0.08
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RBL-2H3 CHEMBL614632 | IC50 | 8.46 | 8.46 | 3.5 | 1 |
| Sentrin-specific protease 1 CHEMBL1909484 | IC50 | 5.82 | 5.715 | 1520.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RBL-2H3 | IC50 | = | 3.5 | nM | 8.46 | Inhibition of TNF-alpha production in antigen-stimulated rat RBL2H3 cells measur... | 27491710 |
| Sentrin-specific protease 1 | IC50 | = | 1520.0 | nM | 5.82 | Inhibition of recombinant human 6His-tagged SENP1 catalytic domain expressed in ... | 27491710 |
| Sentrin-specific protease 1 | IC50 | = | 2480.0 | nM | 5.61 | Inhibition of full-length recombinant human 6His-tagged SENP1 expressed in Esche... | 27491710 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27491710 | 10.1016/j.bmcl.2016.07.051 | Sentrin-specific protease 1 | 2 |
| 27491710 | 10.1016/j.bmcl.2016.07.051 | RBL-2H3 | 1 |
Data from ChEMBL 36 via Core Engine