Compound Detail
CHEMBL2178785
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COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCCCNC13CC4CC(C)(CC(C)(C4)C1)C3)C2
Basic Information
| ChEMBL ID | CHEMBL2178785 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IFLLDHWKZPSVMJ-ZTCKQMQQSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
548.8
MW (Da)
6.51
ALogP
5
HBA
2
HBD
54.0
PSA (Ų)
0.26
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.68
Ki 2 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SH-SY5Y CHEMBL614910 | IC50 | 9.68 | 9.68 | 0.2 | 1 |
| Acetylcholinesterase CHEMBL3199 | IC50 | 8.75 | 8.75 | 1.8 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
| Glutamate receptor ionotropic, NMDA 2B CHEMBL311 | Ki | 4.96 | 4.96 | 10950.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SH-SY5Y | IC50 | = | 0.21 | nM | 9.68 | Neuroprotective activity in human SH-SY5Y cells assessed as protection against N... | 23033965 |
| Acetylcholinesterase | IC50 | = | 1.79 | nM | 8.75 | Inhibition of AChE in Wistar rat brain homogenates using acetylthiocholine iodid... | 23033965 |
| Unchecked | Ki | = | 10000.0 | nM | 5.0 | Displacement of [3H]MK-801 from NMDAR in Sprague-Dawley rat cerebral cortex homo... | 23033965 |
| Glutamate receptor ionotropic, NMDA 2B | Ki | = | 10950.0 | nM | 4.96 | Displacement of [3H]Ifenprodil from NMDAR-2B in Sprague-Dawley rat frontal corte... | 23033965 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23033965 | 10.1021/jm3009458 | No relevant target | 1 |
| 23033965 | 10.1021/jm3009458 | SH-SY5Y | 1 |
| 23033965 | 10.1021/jm3009458 | Glutamate receptor ionotropic, NMDA 2B | 1 |
| 23033965 | 10.1021/jm3009458 | Unchecked | 1 |
| 23033965 | 10.1021/jm3009458 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine