Compound Detail
CHEMBL2178782
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COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCNC13CC4CC(C)(CC(C)(C4)C1)C3)C2
Basic Information
| ChEMBL ID | CHEMBL2178782 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQNFGAWWNIPHLE-WBIOMSNFSA-N |
6
Targets
6
Activities
2
Assay Types
10
PK Parameters
12
Publications
0
Known Names
Molecular Properties
506.7
MW (Da)
5.34
ALogP
5
HBA
2
HBD
54.0
PSA (Ų)
0.39
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.16
Ki 1 meas. best 5.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL3199 | IC50 | 6.16 | 6.16 | 695.9 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.95 | 5.95 | 1130.0 | 1 |
| Glutamate NMDA receptor; Grin1/Grin2b CHEMBL2096666 | IC50 | 5.84 | 5.84 | 1450.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.75 | 5.75 | 1770.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.63 | 5.63 | 2320.0 | 1 |
| Glutamate NMDA receptor; Grin1/Grin2a CHEMBL2096680 | IC50 | 5.24 | 5.24 | 5740.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 289.63 | ng.hr.mL-1 | Mus musculus |
| CL | 43.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 410.48 | nM | Mus musculus |
| T1/2 | 1.0 | hr | Homo sapiens |
| T1/2 | 1.617 | hr | Mus musculus |
| T1/2 | 1.0 | hr | Mus musculus |
| T1/2 | 1.0 | hr | Mus musculus |
| T1/2 | 20.78 | hr | Mus musculus |
| Tmax | 0.08333 | hr | Mus musculus |
| Vd | 78.0 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 695.9 | nM | 6.16 | Inhibition of AChE in Wistar rat brain homogenates using acetylthiocholine iodid... | 23033965 |
| Acetylcholinesterase | IC50 | = | 1130.0 | nM | 5.95 | Inhibition of recombinant human AChE using acetylthiocholine as substrate preinc... | 37734258 |
| Glutamate NMDA receptor; Grin1/Grin2b | IC50 | = | 1450.0 | nM | 5.84 | Inhibition of NMDA/glycine-activated rat GluN1/Glu2B expressed in xenopus laevis... | 37734258 |
| Cholinesterase | IC50 | = | 1770.0 | nM | 5.75 | Inhibition of human serum BChE using butyrylthiocholine as substrate preincubate... | 37734258 |
| Unchecked | Ki | = | 2320.0 | nM | 5.63 | Displacement of [3H]MK-801 from NMDAR in Sprague-Dawley rat cerebral cortex homo... | 23033965 |
| Glutamate NMDA receptor; Grin1/Grin2a | IC50 | = | 5740.0 | nM | 5.24 | Inhibition of NMDA/glycine-activated rat GluN1/Glu2A expressed in xenopus laevis... | 37734258 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37734258 | 10.1016/j.ejmech.2023.115803 | ADMET | 14 |
| 37734258 | 10.1016/j.ejmech.2023.115803 | Acetylcholinesterase | 2 |
| 23033965 | 10.1021/jm3009458 | No relevant target | 1 |
| 23033965 | 10.1021/jm3009458 | Glutamate receptor ionotropic, NMDA 2B | 1 |
| 23033965 | 10.1021/jm3009458 | Unchecked | 1 |
| 23033965 | 10.1021/jm3009458 | Acetylcholinesterase | 1 |
| 37734258 | 10.1016/j.ejmech.2023.115803 | Cholinesterase | 1 |
| 37734258 | 10.1016/j.ejmech.2023.115803 | Cholinesterases; ACHE & BCHE | 1 |
| 37734258 | 10.1016/j.ejmech.2023.115803 | Glutamate NMDA receptor; Grin1/Grin2a | 1 |
| 37734258 | 10.1016/j.ejmech.2023.115803 | Glutamate NMDA receptor; Grin1/Grin2b | 1 |
| 37734258 | 10.1016/j.ejmech.2023.115803 | Unchecked | 1 |
| 37734258 | 10.1016/j.ejmech.2023.115803 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine