Compound Detail
CHEMBL3775928
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COc1cc(OC)cc([C@@H]2CC(=O)N(Cc3ccc(OC)c(OC)c3)[C@H](c3ccc(O)cc3)[C@H]2[N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL3775928 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YCDSCLLVUDJDLV-LBNPDIFZSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
522.5
MW (Da)
4.33
ALogP
8
HBA
1
HBD
120.6
PSA (Ų)
0.33
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BV-2 CHEMBL614781 | IC50 | 7.52 | 7.1 | 30.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BV-2 | IC50 | = | 30.0 | nM | 7.52 | Neuroprotective activity in mouse BV2 cells assessed as inhibition of LPS-stimul... | 26972922 |
| BV-2 | IC50 | = | 80.0 | nM | 7.1 | Neuroprotective activity in mouse BV2 cells assessed as inhibition of LPS-stimul... | 26972922 |
| BV-2 | IC50 | = | 210.0 | nM | 6.68 | 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 | SH-SY5Y | 3 |
| 26972922 | 10.1016/j.bmc.2016.03.010 | Amyloid-beta precursor protein | 3 |
| 26972922 | 10.1016/j.bmc.2016.03.010 | ADMET | 2 |
| 26972922 | 10.1016/j.bmc.2016.03.010 | Myeloid differentiation primary response protein MyD88 | 1 |
Data from ChEMBL 36 via Core Engine