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Compound Detail

CHEMBL4474399

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Cc1ccc2oc(-c3ccc(OCCCCCCN4CCCCC4)cc3)cc(=O)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4474399
Phase Preclinical
Structure Type MOL
InChI Key NDDYCWJCTGXGIS-UHFFFAOYSA-N
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

419.6
MW (Da)
6.19
ALogP
4
HBA
0
HBD
42.7
PSA (Ų)
0.39
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33NO3
MW 419.57
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.42

Activity Summary

IC50 3 meas. best 6.44
Ki 3 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 Ki 6.89 6.89 128.8 2
Histamine H3 receptor
CHEMBL264
 Ki 6.64 6.64 228.2 1
Acetylcholinesterase
CHEMBL220
 IC50 6.44 6.44 360.0 1
Acetylcholinesterase
CHEMBL4078
 IC50 6.3 6.3 500.0 1
Cholinesterase
CHEMBL5763
 IC50 6.12 6.12 760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase Ki = 129.0 nM 6.89 Non-competitive inhibition of recombinant human AChE using acetylthiocholine iod... 31669851
Acetylcholinesterase Ki = 128.82 nM 6.89 Non-competitive inhibition of recombinant human AChE using acetylthiocholine iod... 31669851
Histamine H3 receptor Ki = 228.2 nM 6.64 Displacement of [3H]-N-alpha-methylhistamine from human histamine H3 receptor st... 31669851
Acetylcholinesterase IC50 = 360.0 nM 6.44 Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate... 31669851
Acetylcholinesterase IC50 = 500.0 nM 6.3 Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... 31669851
Cholinesterase IC50 = 760.0 nM 6.12 Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pre... 31669851

Literature References

PubMed DOI Target Context # Activities
31669851 10.1016/j.ejmech.2019.111785 Acetylcholinesterase 6
31669851 10.1016/j.ejmech.2019.111785 Cholinesterase 2
31669851 10.1016/j.ejmech.2019.111785 Histamine H3 receptor 1

Data from ChEMBL 36 via Core Engine