Compound Detail
CHEMBL5633979
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COc1ccc2nc3c(c(NCCCCCNC(=S)N[C@]45CC6C[C@@H](C[C@@H](C6)C4)C5)c2c1)CCCC3
Basic Information
| ChEMBL ID | CHEMBL5633979 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DANIUTWEXULISV-JJJKAYHGSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
506.8
MW (Da)
6.14
ALogP
4
HBA
3
HBD
58.2
PSA (Ų)
0.28
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.33
Ki 1 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 6.33 | 6.33 | 470.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.75 | 5.75 | 1800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 470.0 | nM | 6.33 | Inhibition of human AChE | 37515920 |
| Unchecked | Ki | = | 1800.0 | nM | 5.75 | Antagonist activity at NMDA receptor (unknown origin) | 37515920 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37515920 | 10.1016/j.ejmech.2023.115670 | Acetylcholinesterase | 1 |
| 37515920 | 10.1016/j.ejmech.2023.115670 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine