Compound Detail
CHEMBL3236511
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C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL3236511 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KTTNFIOZYNBKEY-YIOJSCHVSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
600.5
MW (Da)
1.47
ALogP
15
HBA
9
HBD
257.0
PSA (Ų)
0.12
QED
3
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Synaptojanin-2 CHEMBL4523129 | IC50 | 5.53 | 5.53 | 2940.0 | 3 |
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 4.73 | 4.73 | 18640.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 4.58 | 4.58 | 26100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Synaptojanin-2 | IC50 | = | 2940.0 | nM | 5.53 | Inhibition of C-Myc/DDK-tagged human recombinant SYNJ2 expressed in HEK293T cell... | - |
| Synaptojanin-2 | IC50 | = | 2940.0 | nM | 5.53 | Inhibition of C-Myc/DDK-tagged human recombinant SYNJ2 expressed in HEK293T cell... | - |
| Synaptojanin-2 | IC50 | = | 2940.0 | nM | 5.53 | Inhibition of recombinant full length C-Myc/DDK-tagged human SYNJ2 expressed in ... | - |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 18640.0 | nM | 4.73 | Inhibition of sEH (unknown origin) assessed as substrate PHOME hydrolysis after ... | 24679441 |
| RAW264.7 | IC50 | = | 26100.0 | nM | 4.58 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... | 24679441 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24679441 | 10.1016/j.bmcl.2014.03.014 | RAW264.7 | 6 |
| 24679441 | 10.1016/j.bmcl.2014.03.014 | Bifunctional epoxide hydrolase 2 | 2 |
Data from ChEMBL 36 via Core Engine