Compound Detail
CHEMBL4541558
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Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
Basic Information
| ChEMBL ID | CHEMBL4541558 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKCDJNBSUKXBGX-IKXQUJFKSA-N |
| Parent Compound | CHEMBL4595825 |
| Active Moiety | CHEMBL4595825 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
476.0
MW (Da)
4.74
ALogP
4
HBA
4
HBD
95.8
PSA (Ų)
0.28
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| CHO-K1 CHEMBL614031 | IC50 | 4.54 | 4.54 | 29000.0 | 1 |
| Nitric oxide synthase 3 CHEMBL1075230 | IC50 | 4.51 | 4.51 | 31000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 70.0 | nM | 7.16 | Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate... | 30851693 |
| Cholinesterase | IC50 | = | 140.0 | nM | 6.85 | Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrat... | 30851693 |
| CHO-K1 | IC50 | = | 29000.0 | nM | 4.54 | Cytotoxicity against CHOK1 cells assessed as reduction in cell viability incubat... | 30851693 |
| Nitric oxide synthase 3 | IC50 | = | 31000.0 | nM | 4.51 | 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 | Nitric oxide synthase 3 | 1 |
| 30851693 | 10.1016/j.ejmech.2019.02.021 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine