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Compound Detail

CHEMBL3323035

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c1cc2c(cc1OCCCN1CCCCC1)CN1CCCC1=N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3323035
Phase Preclinical
Structure Type MOL
InChI Key UVYNECUSQBZMSD-UHFFFAOYSA-N
4
Targets
16
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

313.4
MW (Da)
3.58
ALogP
4
HBA
0
HBD
28.1
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H27N3O
MW 313.45
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.74

Activity Summary

IC50 12 meas. best 7.47
Ki 4 meas. best 7.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 7.47 7.0925 33.9 4
Acetylcholinesterase
CHEMBL4078
 IC50 7.18 7.17 66.5 4
Histamine H3 receptor
CHEMBL264
 Ki 7.12 7.12 76.0 4
Cholinesterase
CHEMBL5763
 IC50 6.91 5.545 122.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 33.9 nM 7.47 Inhibition of human AChE 25047936
Acetylcholinesterase IC50 = 33.9 nM 7.47 Inhibition of human AChE 31401465
Acetylcholinesterase IC50 = 34.0 nM 7.47 Inhibition of human erythrocyte AChE using ATC iodide as substrate preincubated ... 32882609
Acetylcholinesterase IC50 = 66.5 nM 7.18 Inhibition of electric eel AChE 25047936
Acetylcholinesterase IC50 = 67.0 nM 7.17 Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... 27445168
Acetylcholinesterase IC50 = 67.0 nM 7.17 Inhibition of Electric eel AChE using ATC iodide as substrate preincubated with ... 32882609
Acetylcholinesterase IC50 = 69.2 nM 7.16 Inhibition of electric eel AChE 34742016
Histamine H3 receptor Ki = 76.2 nM 7.12 Inhibition of human H3 receptor 25047936
Histamine H3 receptor Ki = 76.2 nM 7.12 Inhibition of human histamine H3 receptor 31401465
Histamine H3 receptor Ki = 76.0 nM 7.12 Displacement of [3H]histamine from human histamine H3 receptor expressed in Sf9 ... 27445168
Histamine H3 receptor Ki = 76.0 nM 7.12 Displacement of [3H]-Histamine from human histamine H3 receptor expressed in Sf9... 32882609
Cholinesterase IC50 = 122.0 nM 6.91 Inhibition of equine serum BuChE 34742016
Acetylcholinesterase IC50 = 1100.0 nM 5.96 Inhibition of human AChE 34742016
Cholinesterase IC50 = 8200.0 nM 5.09 Inhibition of equine BChE 31401465
Cholinesterase IC50 = 8200.0 nM 5.09 Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate p... 27445168
Cholinesterase IC50 = 8200.0 nM 5.09 Inhibition of equine serum BChE using BTC iodide as substrate preincubated with ... 32882609

Literature References

PubMed DOI Target Context # Activities
25047936 10.1016/j.bmc.2014.06.045 Acetylcholinesterase 2
32882609 10.1016/j.ejmech.2020.112743 Acetylcholinesterase 2
34742016 10.1016/j.ejmech.2021.113949 Acetylcholinesterase 2
25047936 10.1016/j.bmc.2014.06.045 Histamine H3 receptor 1
31401465 10.1016/j.ejmech.2019.07.040 Histamine H3 receptor 1
31401465 10.1016/j.ejmech.2019.07.040 Cholinesterase 1
31401465 10.1016/j.ejmech.2019.07.040 Acetylcholinesterase 1
27445168 10.1016/j.bmcl.2016.04.054 Histamine H3 receptor 1
27445168 10.1016/j.bmcl.2016.04.054 Acetylcholinesterase 1
27445168 10.1016/j.bmcl.2016.04.054 Cholinesterase 1
32882609 10.1016/j.ejmech.2020.112743 Histamine H3 receptor 1
32882609 10.1016/j.ejmech.2020.112743 Cholinesterase 1
34742016 10.1016/j.ejmech.2021.113949 Cholinesterase 1
34742016 10.1016/j.ejmech.2021.113949 Unchecked 1

Data from ChEMBL 36 via Core Engine