Compound Detail
CHEMBL5562554
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O=C(NCCCCCCNc1c2c(nc3cc(F)ccc13)CCCC2)Oc1ccc(-c2cc3cccnc3[nH]2)cc1
Basic Information
| ChEMBL ID | CHEMBL5562554 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZMLLZOVFQZLICZ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
551.7
MW (Da)
7.56
ALogP
5
HBA
3
HBD
91.9
PSA (Ų)
0.16
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 7.52 | 7.52 | 30.4 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 7.32 | 7.32 | 48.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 30.35 | nM | 7.52 | Inhibition of human erythrocyte AChE incubated for 10 mins | 38157596 |
| Cholinesterase | IC50 | = | 48.03 | nM | 7.32 | Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate inc... | 38157596 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38157596 | 10.1016/j.ejmech.2023.116071 | Mus musculus | 9 |
| 38157596 | 10.1016/j.ejmech.2023.116071 | PC-12 | 8 |
| 38157596 | 10.1016/j.ejmech.2023.116071 | ADMET | 8 |
| 38157596 | 10.1016/j.ejmech.2023.116071 | BV-2 | 6 |
| 38157596 | 10.1016/j.ejmech.2023.116071 | Unchecked | 3 |
| 38157596 | 10.1016/j.ejmech.2023.116071 | Acetylcholinesterase | 2 |
| 38157596 | 10.1016/j.ejmech.2023.116071 | Cholinesterase | 2 |
| 38157596 | 10.1016/j.ejmech.2023.116071 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine