Compound Detail
CHEMBL2333929
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C#CCN(C)[C@H](C)Cc1ccc(OCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)cc1
Basic Information
| ChEMBL ID | CHEMBL2333929 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GHBNZZGMFQJJER-XMMPIXPASA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
518.1
MW (Da)
7.31
ALogP
4
HBA
1
HBD
37.4
PSA (Ų)
0.19
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 7.73 | 7.73 | 18.8 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 7.1 | 7.1 | 79.3 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 6.29 | 6.29 | 519.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 6.28 | 6.28 | 521.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 18.8 | nM | 7.73 | Inhibition of horse serum BChE using butyrylthiocholine chloride as substrate af... | 23454517 |
| Acetylcholinesterase | IC50 | = | 79.3 | nM | 7.1 | Inhibition of electric eel AChE using acetylthiocholine chloride as substrate af... | 23454517 |
| Amine oxidase [flavin-containing] B | IC50 | = | 519.0 | nM | 6.29 | Inhibition of recombinant human MAO-B using p-benzylamine substrate preincubated... | 23454517 |
| Amine oxidase [flavin-containing] A | IC50 | = | 521.4 | nM | 6.28 | Inhibition of recombinant human MAO-A using p-tyramine substrate preincubated fo... | 23454517 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23454517 | 10.1016/j.ejmech.2013.01.039 | Unchecked | 2 |
| 23454517 | 10.1016/j.ejmech.2013.01.039 | Amine oxidase [flavin-containing] B | 1 |
| 23454517 | 10.1016/j.ejmech.2013.01.039 | Amine oxidase [flavin-containing] A | 1 |
| 23454517 | 10.1016/j.ejmech.2013.01.039 | Cholinesterase | 1 |
| 23454517 | 10.1016/j.ejmech.2013.01.039 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine