Compound Detail
CHEMBL5646469
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COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C/C=C/CNC13CC4CC(C)(CC(C)(C4)C1)C3)C2
Basic Information
| ChEMBL ID | CHEMBL5646469 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQXBZGXYQPDNAD-UDEYFRBPSA-N |
4
Targets
4
Activities
1
Assay Types
10
PK Parameters
8
Publications
0
Known Names
Molecular Properties
504.7
MW (Da)
5.12
ALogP
5
HBA
2
HBD
54.0
PSA (Ų)
0.53
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 6.94 | 6.94 | 115.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 6.38 | 6.38 | 421.0 | 1 |
| Glutamate NMDA receptor; Grin1/Grin2b CHEMBL2096666 | IC50 | 5.88 | 5.88 | 1320.0 | 1 |
| Glutamate NMDA receptor; Grin1/Grin2a CHEMBL2096680 | IC50 | 4.84 | 4.84 | 14500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 280.03 | ng.hr.mL-1 | Mus musculus |
| CL | 161.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 0.202 | ug.mL-1 | Mus musculus |
| T1/2 | 1.0 | hr | Homo sapiens |
| T1/2 | 2.0 | hr | Mus musculus |
| T1/2 | 0.75 | hr | Mus musculus |
| T1/2 | 1.0 | hr | Mus musculus |
| T1/2 | 1.367 | hr | Mus musculus |
| Tmax | 0.08333 | hr | Mus musculus |
| Vd | 19.0 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 115.0 | nM | 6.94 | Inhibition of recombinant human AChE using acetylthiocholine as substrate preinc... | 37734258 |
| Cholinesterase | IC50 | = | 421.0 | nM | 6.38 | Inhibition of human serum BChE using butyrylthiocholine as substrate preincubate... | 37734258 |
| Glutamate NMDA receptor; Grin1/Grin2b | IC50 | = | 1320.0 | nM | 5.88 | Inhibition of NMDA/glycine-activated rat GluN1/Glu2B expressed in xenopus laevis... | 37734258 |
| Glutamate NMDA receptor; Grin1/Grin2a | IC50 | = | 14500.0 | nM | 4.84 | 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 |
| 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