Compound Detail
CHEMBL4586157
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COc1ccc2nc3c(c(NCCCCCCCNC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c2c1)CCCC3.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL4586157 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FRTXZUBNXVERCX-LPCSYZHESA-N |
| Parent Compound | CHEMBL4595247 |
| Active Moiety | CHEMBL4595247 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
527.7
MW (Da)
5.65
ALogP
5
HBA
4
HBD
105.1
PSA (Ų)
0.17
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 7.11 | 7.11 | 78.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 6.01 | 6.01 | 980.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
| CHO-K1 CHEMBL614031 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
| Nitric oxide synthase 3 CHEMBL1075230 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 78.0 | nM | 7.11 | Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrat... | 30851693 |
| Acetylcholinesterase | IC50 | = | 980.0 | nM | 6.01 | Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate... | 30851693 |
| HepG2 | IC50 | = | 5600.0 | nM | 5.25 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... | 30851693 |
| CHO-K1 | IC50 | = | 14000.0 | nM | 4.85 | Cytotoxicity against CHOK1 cells assessed as reduction in cell viability incubat... | 30851693 |
| Nitric oxide synthase 3 | IC50 | = | 26000.0 | nM | 4.58 | Inhibition of nNOS in Wistar rat cortical homogenates incubated for 30 mins | 30851693 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30851693 | 10.1016/j.ejmech.2019.02.021 | Acetylcholinesterase | 1 |
| 30851693 | 10.1016/j.ejmech.2019.02.021 | Cholinesterase | 1 |
| 30851693 | 10.1016/j.ejmech.2019.02.021 | Cholinesterases; ACHE & BCHE | 1 |
| 30851693 | 10.1016/j.ejmech.2019.02.021 | Amyloid-beta precursor protein | 1 |
| 30851693 | 10.1016/j.ejmech.2019.02.021 | CHO-K1 | 1 |
| 30851693 | 10.1016/j.ejmech.2019.02.021 | HepG2 | 1 |
| 30851693 | 10.1016/j.ejmech.2019.02.021 | Nitric oxide synthase 3 | 1 |
Data from ChEMBL 36 via Core Engine