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Compound Detail

CHEMBL4283390

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CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)cc(C(C)(C)C)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4283390
Phase Preclinical
Structure Type MOL
InChI Key SSSYJOIFOJYAAD-OUKQBFOZSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

476.7
MW (Da)
6.42
ALogP
3
HBA
2
HBD
52.6
PSA (Ų)
0.45
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H44N2O2
MW 476.71
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.48

Activity Summary

IC50 6 meas. best 6.28
Ki 1 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL4078
 IC50 6.28 6.28 530.0 1
Acetylcholinesterase
CHEMBL220
 IC50 5.65 5.65 2230.0 1
Acetylcholinesterase
CHEMBL220
 Ki 5.5 5.5 3200.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.07 5.07 8500.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 4.21 4.21 62300.0 1
No relevant target
CHEMBL2362975
 IC50 4.09 4.09 81700.0 1
Cholinesterase
CHEMBL1914
 IC50 4.07 4.07 84810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 530.0 nM 6.28 Inhibition of electric eel AChE using acetylthiocholine chloride as substrate in... 30096650
Acetylcholinesterase IC50 = 2230.0 nM 5.65 Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substra... 30096650
Acetylcholinesterase Ki = 3200.0 nM 5.5 Mixed-type inhibition of human AChE using acetylthiocholine chloride as substrat... 30096650
Amine oxidase [flavin-containing] B IC50 = 8500.0 nM 5.07 Inhibition of human MAO-B using p-tyramine as substrate incubated for 15 mins fo... 30096650
Amine oxidase [flavin-containing] A IC50 = 62300.0 nM 4.21 Inhibition of human MAO-A using p-tyramine as substrate incubated for 15 mins fo... 30096650
No relevant target IC50 = 81700.0 nM 4.09 Antioxidant activity assessed as DPPH radical scavenging activity measured after... 30096650
Cholinesterase IC50 = 84810.0 nM 4.07 Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate inc... 30096650

Literature References

PubMed DOI Target Context # Activities
30096650 10.1016/j.ejmech.2018.08.005 Acetylcholinesterase 3
30096650 10.1016/j.ejmech.2018.08.005 No relevant target 3
30096650 10.1016/j.ejmech.2018.08.005 PC-12 3
30096650 10.1016/j.ejmech.2018.08.005 Cholinesterase 2
30096650 10.1016/j.ejmech.2018.08.005 Amyloid-beta precursor protein 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