Compound Detail
CHEMBL4540429
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Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
Basic Information
| ChEMBL ID | CHEMBL4540429 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KLOUNKLTPGQWER-WLOLSGMKSA-N |
| Parent Compound | CHEMBL3343931 |
| Active Moiety | CHEMBL3343931 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
483.7
MW (Da)
5.25
ALogP
4
HBA
4
HBD
95.8
PSA (Ų)
0.22
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 8.41 | 8.41 | 3.9 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
| Nitric oxide synthase 3 CHEMBL1075230 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
| CHO-K1 CHEMBL614031 | IC50 | 4.05 | 4.05 | 90000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 3.9 | nM | 8.41 | Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrat... | 30851693 |
| Acetylcholinesterase | IC50 | = | 120.0 | nM | 6.92 | Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate... | 30851693 |
| HepG2 | IC50 | = | 26000.0 | nM | 4.58 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... | 30851693 |
| Nitric oxide synthase 3 | IC50 | = | 33000.0 | nM | 4.48 | Inhibition of nNOS in Wistar rat cortical homogenates incubated for 30 mins | 30851693 |
| CHO-K1 | IC50 | = | 90000.0 | nM | 4.05 | Cytotoxicity against CHOK1 cells assessed as reduction in cell viability incubat... | 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 | 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