Compound Detail
CHEMBL591694
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O=C(O)COc1c2cccc1Sc1cccc(c1OCC(=O)O)Sc1cccc(c1OCC(=O)O)Sc1cccc(c1OCC(=O)O)S2
Basic Information
| ChEMBL ID | CHEMBL591694 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SECUQCUBHXCQEA-UHFFFAOYSA-N |
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
728.8
MW (Da)
6.46
ALogP
12
HBA
4
HBD
186.1
PSA (Ų)
0.11
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.19
Kd 1 meas. best 9.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Early activation antigen CD69 CHEMBL3308911 | Kd | 9.49 | 9.49 | 0.3 | 1 |
| Early activation antigen CD69 CHEMBL3308911 | IC50 | 9.19 | 8.515 | 0.7 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Early activation antigen CD69 | Kd | = | 0.32 | nM | 9.49 | Inhibition of human recombinant soluble CD69 receptor by direct binding assay | 20116265 |
| Early activation antigen CD69 | IC50 | = | 0.65 | nM | 9.19 | Inhibition of SiaTnTRI2-induced activation of CD69 high in human lymphocytes ass... | 20116265 |
| Early activation antigen CD69 | IC50 | = | 0.71 | nM | 9.15 | Inhibition of SiaTnTRI2-induced activation of CD69 high in human lymphocytes ass... | 20116265 |
| Early activation antigen CD69 | IC50 | = | 12.59 | nM | 7.9 | Inhibition of human rhodamine-labelled soluble CD69 by standard plate inhibition... | 20116265 |
| Early activation antigen CD69 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of precipitation of human soluble CD69 receptor | 20116265 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20116265 | 10.1016/j.bmc.2010.01.015 | Fibroblast | 6 |
| 20116265 | 10.1016/j.bmc.2010.01.015 | Early activation antigen CD69 | 5 |
Data from ChEMBL 36 via Core Engine