Compound Detail
CHEMBL4751100
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COc1cc2c(cc1O)CCC(C)(CCNCCCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2
Basic Information
| ChEMBL ID | CHEMBL4751100 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UZGKESBGVBGSPI-UHFFFAOYSA-N |
4
Targets
6
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
580.2
MW (Da)
8.00
ALogP
6
HBA
3
HBD
75.6
PSA (Ų)
0.17
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.92
Ki 2 meas. best 9.88
Kd 1 meas. best 5.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 9.92 | 9.92 | 0.1 | 1 |
| Acetylcholinesterase CHEMBL220 | Ki | 9.88 | 9.735 | 0.1 | 2 |
| Cholinesterase CHEMBL1914 | IC50 | 7.87 | 7.87 | 13.4 | 1 |
| Acetylcholinesterase CHEMBL4078 | Kd | 5.69 | 5.69 | 2030.0 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 5.16 | 5.16 | 6900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 0.12 | nM | 9.92 | Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthioc... | 32706255 |
| Acetylcholinesterase | Ki | = | 0.132 | nM | 9.88 | Mixed inhibition of recombinant human AChE expressed in HEK293 cells assessed as... | 32706255 |
| Acetylcholinesterase | Ki | = | 0.258 | nM | 9.59 | Mixed inhibition of recombinant human AChE expressed in HEK293 cells assessed as... | 32706255 |
| Cholinesterase | IC50 | = | 13.4 | nM | 7.87 | Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrat... | 32706255 |
| Acetylcholinesterase | Kd | = | 2030.0 | nM | 5.69 | Displacement of propidium iodide from PAS region of electric eel AChE by fluores... | 32706255 |
| No relevant target | IC50 | = | 6900.0 | nM | 5.16 | Antioxidant activity assessed as DPPH radical scavenging activity incubated for ... | 32706255 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32706255 | 10.1021/acs.jmedchem.0c00528 | Acetylcholinesterase | 5 |
| 32706255 | 10.1021/acs.jmedchem.0c00528 | Cholinesterase | 3 |
| 32706255 | 10.1021/acs.jmedchem.0c00528 | No relevant target | 1 |
| 32706255 | 10.1021/acs.jmedchem.0c00528 | Beta-secretase 1 | 1 |
| 32706255 | 10.1021/acs.jmedchem.0c00528 | Amyloid-beta precursor protein | 1 |
| 32706255 | 10.1021/acs.jmedchem.0c00528 | Microtubule-associated protein tau | 1 |
| 32706255 | 10.1021/acs.jmedchem.0c00528 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine