Compound Detail
CHEMBL5220069
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COc1ccc2[nH]cc(CCC(=O)CCCCCCNC(=O)Oc3ccc4c(c3)CN3CCc5ccccc5C3N4C)c2c1
Basic Information
| ChEMBL ID | CHEMBL5220069 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QWFVAMIJRYZDJQ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
594.8
MW (Da)
6.92
ALogP
6
HBA
2
HBD
86.9
PSA (Ų)
0.17
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 6.99 | 6.99 | 102.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 102.0 | nM | 6.99 | Inhibition of BChE (unknown origin) | 35858523 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35858523 | 10.1016/j.ejmech.2022.114606 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine