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Compound Detail

CHEMBL4776765

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O=c1ccoc2ccc(OCCCCN3CCCCC3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4776765
Phase Preclinical
Structure Type MOL
InChI Key YCJCZVUHPAFTTR-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

301.4
MW (Da)
3.44
ALogP
4
HBA
0
HBD
42.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23NO3
MW 301.39
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.52

Activity Summary

IC50 7 meas. best 5.25
Ki 2 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 6.51 6.51 309.0 1
Sigma intracellular receptor 2
CHEMBL4105864
 Ki 5.71 5.71 1970.0 1
Acetylcholinesterase
CHEMBL220
 IC50 5.25 5.25 5580.0 3
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.14 5.14 7200.0 3
Cholinesterase
CHEMBL1914
 IC50 4.06 4.06 87500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 309.0 nM 6.51 Displacement of [3H]pentazocine from human sigma 1 receptor expressed in HEK293 ... 34223165
Sigma intracellular receptor 2 Ki = 1970.0 nM 5.71 Displacement of (+)-[3H]DTG from sigma 2 receptor in SPRD rat liver membrane inc... 34223165
Acetylcholinesterase IC50 = 5580.0 nM 5.25 Inhibition of human AChE 34223165
Acetylcholinesterase IC50 = 5580.0 nM 5.25 Inhibition of human erythrocyte AChE using acetylthiocholine as substrate incuba... 35635955
Acetylcholinesterase IC50 = 5580.0 nM 5.25 Inhibition of recombinant human AChE using acetylthiocholine as substrate measur... 35434628
Amine oxidase [flavin-containing] B IC50 = 7200.0 nM 5.14 Inhibition of human MAO-B 34223165
Amine oxidase [flavin-containing] B IC50 = 7200.0 nM 5.14 Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated... 35635955
Amine oxidase [flavin-containing] B IC50 = 7200.0 nM 5.14 Inhibition of recombinant human MAO-B expressed in baculovirus-infected insect c... 35434628
Cholinesterase IC50 = 87500.0 nM 4.06 Inhibition of human BuChE 34223165

Literature References

PubMed DOI Target Context # Activities
34223165 10.1039/d1md00105a Sigma non-opioid intracellular receptor 1 1
34223165 10.1039/d1md00105a Sigma intracellular receptor 2 1
34223165 10.1039/d1md00105a Unchecked 1
34223165 10.1039/d1md00105a Acetylcholinesterase 1
34223165 10.1039/d1md00105a Cholinesterase 1
34223165 10.1039/d1md00105a Amine oxidase [flavin-containing] B 1
35635955 10.1016/j.ejmech.2022.114464 Acetylcholinesterase 1
35635955 10.1016/j.ejmech.2022.114464 Amine oxidase [flavin-containing] B 1
35434628 10.1039/d1md00394a Acetylcholinesterase 1
35434628 10.1039/d1md00394a Amine oxidase [flavin-containing] B 1

Data from ChEMBL 36 via Core Engine