Compound Detail
CHEMBL4856400
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CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCNC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c3C(C1)C2.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL4856400 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RWWWNDYOEMUHKM-DTUJDRTGSA-N |
| Parent Compound | CHEMBL5028135 |
| Active Moiety | CHEMBL5028135 |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
570.2
MW (Da)
7.02
ALogP
4
HBA
4
HBD
95.8
PSA (Ų)
0.12
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.93
Ki 1 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 7.93 | 7.93 | 11.7 | 2 |
| Acetylcholinesterase CHEMBL220 | Ki | 7.64 | 7.64 | 23.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 7.34 | 7.34 | 45.7 | 2 |
| HepG2 CHEMBL395 | IC50 | 5.25 | 5.25 | 5630.0 | 1 |
| Nitric oxide synthase 1 CHEMBL3568 | IC50 | 4.73 | 4.73 | 18500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 11.7 | nM | 7.93 | Inhibition of recombinant human AChE using acetylthiocholine as substrate by DTN... | 33984470 |
| Acetylcholinesterase | IC50 | = | 11.7 | nM | 7.93 | Inhibition of human AChE | 36044812 |
| Acetylcholinesterase | Ki | = | 23.01 | nM | 7.64 | Non competitive type inhibition of human AChE assessed as inhibition constant us... | 33984470 |
| Cholinesterase | IC50 | = | 45.7 | nM | 7.34 | Inhibition of recombinant human BuChE using butyrylthiocholine as substrate by E... | 33984470 |
| Cholinesterase | IC50 | = | 45.7 | nM | 7.34 | Inhibition of human BChE | 36044812 |
| HepG2 | IC50 | = | 5630.0 | nM | 5.25 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability m... | 33984470 |
| Nitric oxide synthase 1 | IC50 | = | 18500.0 | nM | 4.73 | Inhibition of recombinant human nNOS | 33984470 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33984470 | 10.1016/j.bmcl.2021.128100 | Acetylcholinesterase | 2 |
| 33984470 | 10.1016/j.bmcl.2021.128100 | Nitric oxide synthase 1 | 2 |
| 33984470 | 10.1016/j.bmcl.2021.128100 | Cholinesterase | 1 |
| 33984470 | 10.1016/j.bmcl.2021.128100 | Unchecked | 1 |
| 33984470 | 10.1016/j.bmcl.2021.128100 | HepG2 | 1 |
| 33984470 | 10.1016/j.bmcl.2021.128100 | Amyloid-beta precursor protein | 1 |
| 36044812 | 10.1016/j.ejmech.2022.114695 | Acetylcholinesterase | 1 |
| 36044812 | 10.1016/j.ejmech.2022.114695 | Cholinesterase | 1 |
| 36044812 | 10.1016/j.ejmech.2022.114695 | Amyloid-beta precursor protein | 1 |
Data from ChEMBL 36 via Core Engine