Compound Detail
CHEMBL4449083
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Cl.Cl.N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
Basic Information
| ChEMBL ID | CHEMBL4449083 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDPFLTTTZILSHX-KHZPMNTOSA-N |
| Parent Compound | CHEMBL4596195 |
| Active Moiety | CHEMBL4596195 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
518.1
MW (Da)
5.91
ALogP
4
HBA
4
HBD
95.8
PSA (Ų)
0.19
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 8.16 | 8.16 | 6.9 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| CHO-K1 CHEMBL614031 | IC50 | 4.82 | 4.82 | 15000.0 | 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 |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 6.9 | nM | 8.16 | 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 |
| HepG2 | IC50 | = | 4200.0 | nM | 5.38 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... | 30851693 |
| CHO-K1 | IC50 | = | 15000.0 | nM | 4.82 | 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 | 2 |
| 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 | No relevant target | 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