Compound Detail
CHEMBL4278260
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CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccc(C#N)cc3)CC2)cc(C(C)(C)C)c1O
Basic Information
| ChEMBL ID | CHEMBL4278260 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UIDJKYIGMUKBSW-VAWYXSNFSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
501.7
MW (Da)
6.29
ALogP
4
HBA
2
HBD
76.4
PSA (Ų)
0.44
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 6.11 | 6.11 | 770.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.56 | 5.56 | 2780.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.86 | 4.86 | 13900.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.11 | 4.11 | 78200.0 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 4.1 | 4.1 | 79500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 770.0 | nM | 6.11 | Inhibition of electric eel AChE using acetylthiocholine chloride as substrate in... | 30096650 |
| Acetylcholinesterase | IC50 | = | 2780.0 | nM | 5.56 | Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substra... | 30096650 |
| Amine oxidase [flavin-containing] B | IC50 | = | 13900.0 | nM | 4.86 | Inhibition of human MAO-B using p-tyramine as substrate incubated for 15 mins fo... | 30096650 |
| Amine oxidase [flavin-containing] A | IC50 | = | 78200.0 | nM | 4.11 | Inhibition of human MAO-A using p-tyramine as substrate incubated for 15 mins fo... | 30096650 |
| No relevant target | IC50 | = | 79500.0 | nM | 4.1 | Antioxidant activity assessed as DPPH radical scavenging activity measured after... | 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 | Unchecked | 1 |
| 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