Compound Detail
CHEMBL3775246
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COc1cccc(CN2C(=O)C[C@@H](c3cc(OC)cc(OC)c3)[C@H]([N+](=O)[O-])[C@H]2c2ccc(O)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL3775246 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZDJTWOWWTRTEFO-OIKPOIBNSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
492.5
MW (Da)
4.32
ALogP
7
HBA
1
HBD
111.4
PSA (Ų)
0.37
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BV-2 CHEMBL614781 | IC50 | 7.7 | 6.8467 | 20.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BV-2 | IC50 | = | 20.0 | nM | 7.7 | Neuroprotective activity in mouse BV2 cells assessed as inhibition of LPS-stimul... | 26972922 |
| BV-2 | IC50 | = | 170.0 | nM | 6.77 | Neuroprotective activity in mouse BV2 cells assessed as inhibition of LPS-stimul... | 26972922 |
| BV-2 | IC50 | = | 850.0 | nM | 6.07 | Neuroprotective activity in mouse BV2 cells assessed as inhibition of LPS-stimul... | 26972922 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26972922 | 10.1016/j.bmc.2016.03.010 | BV-2 | 6 |
| 26972922 | 10.1016/j.bmc.2016.03.010 | Amyloid-beta precursor protein | 1 |
Data from ChEMBL 36 via Core Engine