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Compound Detail

CHEMBL4754186

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O=c1ccoc2ccc(OCCCN3CCCCCC3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4754186
Phase Preclinical
Structure Type MOL
InChI Key OSWCICCXKIXGDJ-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

301.4
MW (Da)
3.44
ALogP
4
HBA
0
HBD
42.7
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
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 -0.55

Activity Summary

IC50 6 meas. best 4.97
Ki 4 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.57 7.57 27.2 3
Sigma intracellular receptor 2
CHEMBL4105864
 Ki 6.12 6.12 750.0 1
Acetylcholinesterase
CHEMBL220
 IC50 4.97 4.97 10600.0 3
Cholinesterase
CHEMBL1914
 IC50 4.6 4.6 25000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 27.2 nM 7.57 Displacement of [3H]pentazocine from human sigma 1 receptor expressed in HEK293 ... 34223165
Sigma non-opioid intracellular receptor 1 Ki = 27.2 nM 7.57 Binding affinity to sigma1 receptor (unknown origin) assessed as inhibition cons... 35635955
Sigma non-opioid intracellular receptor 1 Ki = 27.2 nM 7.57 Displacement of [3H](+)-pentazocine from human sigma 1 receptor expressed in hum... 35434628
Sigma intracellular receptor 2 Ki = 750.0 nM 6.12 Displacement of (+)-[3H]DTG from sigma 2 receptor in SPRD rat liver membrane inc... 34223165
Acetylcholinesterase IC50 = 10600.0 nM 4.97 Inhibition of human AChE 34223165
Acetylcholinesterase IC50 = 10600.0 nM 4.97 Inhibition of AChE (unknown origin) 35635955
Acetylcholinesterase IC50 = 10600.0 nM 4.97 Inhibition of human AChE 35434628
Cholinesterase IC50 = 25000.0 nM 4.6 Inhibition of human BuChE 34223165
Cholinesterase IC50 = 25000.0 nM 4.6 Inhibition of BChE (unknown origin) 35635955
Cholinesterase IC50 = 25000.0 nM 4.6 Inhibition of human BuChE 35434628

Literature References

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

Data from ChEMBL 36 via Core Engine