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Compound Detail

CHEMBL4294783

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COc1cc2oc(C(=O)NCCCC3CCN(Cc4ccccc4)CC3)cc(=O)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4294783
Phase Preclinical
Structure Type MOL
InChI Key HTHMAPYWBARTFD-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

464.6
MW (Da)
4.23
ALogP
6
HBA
1
HBD
81.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H32N2O5
MW 464.56
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.62

Activity Summary

IC50 1 meas. best 6.96
Ki 1 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 Ki 7.68 7.68 21.0 1
Acetylcholinesterase
CHEMBL220
 IC50 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase Ki = 21.0 nM 7.68 Inhibition of recombinant human AChE expressed in HEK293 cells using varying lev... 30025348
Acetylcholinesterase IC50 = 110.0 nM 6.96 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 Acetylcholinesterase 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 Unchecked 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

Data from ChEMBL 36 via Core Engine