Compound Detail
CHEMBL2314618
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CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL2314618 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DGRSGSKYRNNKNH-XERREHJYSA-N |
1
Targets
7
Activities
1
Assay Types
18
PK Parameters
8
Publications
0
Known Names
Molecular Properties
540.5
MW (Da)
3.89
ALogP
6
HBA
0
HBD
86.7
PSA (Ų)
0.54
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gamma-secretase CHEMBL2094135 | IC50 | 8.46 | 7.99 | 3.5 | 7 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 24864.38 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 9729.54 | ng.hr.mL-1 | Macaca mulatta |
| AUC | 1891.86 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 4.6 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 6.5 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 40.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1500.0 | nM | Canis lupus familiaris |
| Cmax | 810.0 | nM | Macaca mulatta |
| Cmax | 680.0 | nM | Rattus norvegicus |
| F | 100.0 | % | Canis lupus familiaris |
| F | 70.0 | % | Macaca mulatta |
| F | 44.0 | % | Rattus norvegicus |
| T1/2 | 17.0 | hr | Canis lupus familiaris |
| T1/2 | 17.0 | hr | Macaca mulatta |
| T1/2 | 3.6 | hr | Rattus norvegicus |
| Tmax | 2.3 | hr | Canis lupus familiaris |
| Tmax | 5.3 | hr | Macaca mulatta |
| Tmax | 2.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gamma-secretase | IC50 | = | 3.5 | nM | 8.46 | Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells... | 23265892 |
| Gamma-secretase | IC50 | = | 4.0 | nM | 8.4 | Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expr... | 23265902 |
| Gamma-secretase | IC50 | = | 11.0 | nM | 7.96 | Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells... | 23265892 |
| Gamma-secretase | IC50 | = | 11.0 | nM | 7.96 | Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expr... | 23265902 |
| Gamma-secretase | IC50 | = | 15.0 | nM | 7.82 | Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell ... | 23265892 |
| Gamma-secretase | IC50 | = | 15.0 | nM | 7.82 | Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cell membrane... | 23265902 |
| Gamma-secretase | IC50 | = | 31.0 | nM | 7.51 | Inhibition of gamma secretase-mediated notch cleavage in HEK293 cells expressing... | 23265892 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23265892 | 10.1016/j.bmcl.2012.11.047 | Rattus norvegicus | 10 |
| 23265892 | 10.1016/j.bmcl.2012.11.047 | Canis familiaris | 7 |
| 23265892 | 10.1016/j.bmcl.2012.11.047 | Rhesus monkey | 7 |
| 23265892 | 10.1016/j.bmcl.2012.11.047 | Gamma-secretase | 4 |
| 23265892 | 10.1016/j.bmcl.2012.11.047 | Mus musculus | 4 |
| 23265902 | 10.1016/j.bmcl.2012.11.054 | Gamma-secretase | 3 |
| 23265892 | 10.1016/j.bmcl.2012.11.047 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 23265892 | 10.1016/j.bmcl.2012.11.047 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine