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Compound Detail

CHEMBL4287548

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COc1ccc2[nH]c(C(=O)NCCC3CCN(Cc4ccccc4)CC3)cc(=O)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4287548
Phase Preclinical
Structure Type MOL
InChI Key SEVMHMBWJUMZRY-UHFFFAOYSA-N
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
3.57
ALogP
4
HBA
2
HBD
74.4
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29N3O3
MW 419.53
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.83

Activity Summary

Ki 2 meas. best 8.14
IC50 1 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 8.14 8.14 7.2 1
Sigma intracellular receptor 2
CHEMBL4105864
 Ki 6.34 6.34 459.0 1
Acetylcholinesterase
CHEMBL220
 IC50 6.06 6.06 880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 7.2 nM 8.14 Displacement of (+)-[3H]pentazocine from guinea pig brain membrane sigma1 recept... 30025348
Sigma intracellular receptor 2 Ki = 459.0 nM 6.34 Displacement of [3H]DTG from sigma2 receptor in rat liver membranes by liquid sc... 30025348
Acetylcholinesterase IC50 = 880.0 nM 6.06 Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthioc... 30025348

Literature References

PubMed DOI Target Context # Activities
30025348 10.1016/j.ejmech.2018.07.026 Unchecked 2
30025348 10.1016/j.ejmech.2018.07.026 No relevant target 2
30025348 10.1016/j.ejmech.2018.07.026 Polyunsaturated fatty acid 5-lipoxygenase 2
30025348 10.1016/j.ejmech.2018.07.026 Cholinesterase 1
30025348 10.1016/j.ejmech.2018.07.026 Acetylcholinesterase 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

Data from ChEMBL 36 via Core Engine