Compound Detail
CHEMBL4291697
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CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccc(F)cc3F)CC2)cc(C(C)(C)C)c1O
Basic Information
| ChEMBL ID | CHEMBL4291697 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SIBXURDGGQDAOC-JXMROGBWSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
512.7
MW (Da)
6.70
ALogP
3
HBA
2
HBD
52.6
PSA (Ų)
0.41
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 6.25 | 6.25 | 560.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.75 | 5.75 | 1780.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.9 | 4.9 | 12500.0 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 4.21 | 4.21 | 62400.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.15 | 4.15 | 70600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 560.0 | nM | 6.25 | Inhibition of electric eel AChE using acetylthiocholine chloride as substrate in... | 30096650 |
| Acetylcholinesterase | IC50 | = | 1780.0 | nM | 5.75 | Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substra... | 30096650 |
| Amine oxidase [flavin-containing] B | IC50 | = | 12500.0 | nM | 4.9 | Inhibition of human MAO-B using p-tyramine as substrate incubated for 15 mins fo... | 30096650 |
| No relevant target | IC50 | = | 62400.0 | nM | 4.21 | Antioxidant activity assessed as DPPH radical scavenging activity measured after... | 30096650 |
| Amine oxidase [flavin-containing] A | IC50 | = | 70600.0 | nM | 4.15 | Inhibition of human MAO-A using p-tyramine as substrate incubated for 15 mins fo... | 30096650 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30096650 | 10.1016/j.ejmech.2018.08.005 | No relevant target | 3 |
| 30096650 | 10.1016/j.ejmech.2018.08.005 | Acetylcholinesterase | 2 |
| 30096650 | 10.1016/j.ejmech.2018.08.005 | Cholinesterase | 2 |
| 30096650 | 10.1016/j.ejmech.2018.08.005 | Amine oxidase [flavin-containing] A | 1 |
| 30096650 | 10.1016/j.ejmech.2018.08.005 | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine