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Compound Detail

CHEMBL75121

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COc1cc2cc(-c3ccc(CN(C)Cc4ccccc4)cc3)c(=O)oc2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL75121
Phase Preclinical
Structure Type MOL
InChI Key KXMCSAUVAHKCOR-UHFFFAOYSA-N
4
Targets
17
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
5.11
ALogP
5
HBA
0
HBD
51.9
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25NO4
MW 415.49
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.36

Activity Summary

IC50 15 meas. best 7.4
Ki 2 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 Ki 7.66 7.505 21.7 2
Acetylcholinesterase
CHEMBL4078
 IC50 7.4 7.4 40.0 1
Acetylcholinesterase
CHEMBL220
 IC50 7.36 7.3511 44.0 9
Cholinesterase
CHEMBL5763
 IC50 4.91 4.91 12360.0 1
Cholinesterase
CHEMBL1914
 IC50 4.31 4.31 48900.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase Ki = 21.7 nM 7.66 Inhibitory potency was evaluated against recombinant human AChE 12773032
Acetylcholinesterase IC50 = 40.0 nM 7.4 Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... 28800459
Acetylcholinesterase IC50 = 44.0 nM 7.36 Inhibition of human recombinant AChE preincubated for 20 mins before substrate a... 20171894
Acetylcholinesterase Ki = 44.5 nM 7.35 Inhibition of recombinant human AChE assessed as hydrolysis of acetylthiocholine... 27494166
Acetylcholinesterase IC50 = 44.5 nM 7.35 Inhibition of acetylcholinesterase (unknown origin) 27519464
Acetylcholinesterase IC50 = 44.5 nM 7.35 Inhibition of human AChE 29857276
Acetylcholinesterase IC50 = 44.5 nM 7.35 Inhibition of recombinant human AChE using acetylthiocholine as substrate by Ell... 28587871
Acetylcholinesterase IC50 = 44.5 nM 7.35 Inhibition of human recombinant AChE by Ellman method 17998161
Acetylcholinesterase IC50 = 44.5 nM 7.35 Inhibition of human AchE 18181565
Acetylcholinesterase IC50 = 44.5 nM 7.35 Inhibition of human recombinant AChE 17655212
Acetylcholinesterase IC50 = 44.5 nM 7.35 Inhibitory concentration Acetylcholinesterase 15771413
Acetylcholinesterase IC50 = 44.5 nM 7.35 Inhibitory potency was evaluated against recombinant human AChE 12773032
Cholinesterase IC50 = 12360.0 nM 4.91 Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate p... 28800459
Cholinesterase IC50 = 48900.0 nM 4.31 Inhibitory potency was evaluated against isolated Butyrylcholinesterase 12773032
Cholinesterase IC50 = 48900.0 nM 4.31 Inhibition of human recombinant BChE 17655212
Cholinesterase IC50 = 48900.0 nM 4.31 Inhibition of human BuChE preincubated for 20 mins before substrate addition by ... 20171894
Cholinesterase IC50 = 48900.0 nM 4.31 Inhibition of BuChE 22257528

Literature References

PubMed DOI Target Context # Activities
12773032 10.1021/jm0340602 Acetylcholinesterase 2
17655212 10.1021/jm070100g Acetylcholinesterase 2
18181565 10.1021/jm7009364 Acetylcholinesterase 2
20171894 10.1016/j.bmc.2010.01.071 Acetylcholinesterase 2
20171894 10.1016/j.bmc.2010.01.071 Unchecked 2
27494166 10.1016/j.ejmech.2016.07.057 Acetylcholinesterase 1
27519464 10.1016/j.bmc.2016.07.061 Acetylcholinesterase 1
28800459 10.1016/j.ejmech.2017.07.077 Amyloid-beta precursor protein 1
28800459 10.1016/j.ejmech.2017.07.077 No relevant target 1
28800459 10.1016/j.ejmech.2017.07.077 Unchecked 1
28800459 10.1016/j.ejmech.2017.07.077 Cholinesterase 1
28800459 10.1016/j.ejmech.2017.07.077 Acetylcholinesterase 1
29857276 10.1016/j.ejmech.2018.05.031 Acetylcholinesterase 1
28587871 10.1016/j.bmc.2017.05.043 Acetylcholinesterase 1
22257528 10.1016/j.bmc.2011.12.042 Cholinesterase 1
20171894 10.1016/j.bmc.2010.01.071 Cholinesterase 1
17998161 10.1016/j.bmcl.2007.09.100 Acetylcholinesterase 1
17655212 10.1021/jm070100g Cholinesterase 1
15771413 10.1021/jm0496741 Acetylcholinesterase 1
12773032 10.1021/jm0340602 Choline O-acetyltransferase 1

Data from ChEMBL 36 via Core Engine