Compound Detail
CHEMBL1195130
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O=C(CCc1ccc2nc(-c3ccccc3)c3c(c2c1)OCCC3)NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
Basic Information
| ChEMBL ID | CHEMBL1195130 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KLGKWPHPNYLNFS-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
647.3
MW (Da)
9.03
ALogP
5
HBA
2
HBD
76.1
PSA (Ų)
0.13
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 7.96 | 7.96 | 11.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 11.1 | nM | 7.96 | Inhibition of AChE (unknown origin) | 33984802 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33984802 | 10.1016/j.ejmech.2021.113492 | Acetylcholinesterase | 1 |
| 33984802 | 10.1016/j.ejmech.2021.113492 | Beta-secretase 1 | 1 |
Data from ChEMBL 36 via Core Engine