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Compound Detail

CHEMBL4287970

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COc1cc2oc(C(=O)NCCC3CCN(Cc4ccccc4)CC3)cc(=O)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4287970
Phase Preclinical
Structure Type MOL
InChI Key GWSXEQILOPSURJ-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
3.84
ALogP
6
HBA
1
HBD
81.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30N2O5
MW 450.54
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.74

Activity Summary

IC50 5 meas. best 7.34
Ki 3 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 7.43 7.43 37.4 1
Acetylcholinesterase
CHEMBL220
 Ki 7.41 7.41 39.0 1
Acetylcholinesterase
CHEMBL220
 IC50 7.34 7.34 46.0 2
Sigma intracellular receptor 2
CHEMBL4105864
 Ki 6.62 6.62 239.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.28 5.28 5200.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 4.82 4.82 15300.0 1
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 4.13 4.13 74300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 37.4 nM 7.43 Displacement of (+)-[3H]pentazocine from guinea pig brain membrane sigma1 recept... 30025348
Acetylcholinesterase Ki = 39.0 nM 7.41 Inhibition of recombinant human AChE expressed in HEK293 cells using varying lev... 30025348
Acetylcholinesterase IC50 = 46.0 nM 7.34 Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthioc... 30025348
Acetylcholinesterase IC50 = 46.0 nM 7.34 Inhibition of human AChE 35434628
Sigma intracellular receptor 2 Ki = 239.0 nM 6.62 Displacement of [3H]DTG from sigma2 receptor in rat liver membranes by liquid sc... 30025348
Amine oxidase [flavin-containing] B IC50 = 5200.0 nM 5.28 Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI inse... 30025348
Amine oxidase [flavin-containing] A IC50 = 15300.0 nM 4.82 Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI inse... 30025348
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 74300.0 nM 4.13 Inhibition of human 5-lipoxygenase using arachidonic acid as substrate pretreate... 30025348

Literature References

PubMed DOI Target Context # Activities
30025348 10.1016/j.ejmech.2018.07.026 Unchecked 4
30025348 10.1016/j.ejmech.2018.07.026 SH-SY5Y 4
30025348 10.1016/j.ejmech.2018.07.026 Acetylcholinesterase 2
30025348 10.1016/j.ejmech.2018.07.026 No relevant target 2
30025348 10.1016/j.ejmech.2018.07.026 Cholinesterase 1
30025348 10.1016/j.ejmech.2018.07.026 Polyunsaturated fatty acid 5-lipoxygenase 1
30025348 10.1016/j.ejmech.2018.07.026 Amine oxidase [flavin-containing] A 1
30025348 10.1016/j.ejmech.2018.07.026 Amine oxidase [flavin-containing] B 1
30025348 10.1016/j.ejmech.2018.07.026 Sigma non-opioid intracellular receptor 1 1
30025348 10.1016/j.ejmech.2018.07.026 Sigma intracellular receptor 2 1
35434628 10.1039/d1md00394a Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine