Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL345124

PROPIDIUM
Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[I-].[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL345124
Name PROPIDIUM
Phase Preclinical
Structure Type MOL
InChI Key XJMOSONTPMZWPB-UHFFFAOYSA-M
Parent Compound CHEMBL332935
Active Moiety CHEMBL332935
10
Targets
34
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

414.6
MW (Da)
4.99
ALogP
2
HBA
2
HBD
55.9
PSA (Ų)
0.19
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H34I2N4
MW 668.41
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness 0.40

Activity Summary

IC50 27 meas. best 5.96
Ki 6 meas. best 5.65
Kd 1 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL3198
 IC50 5.96 5.96 1100.0 1
Acetylcholinesterase
CHEMBL3198
 Kd 5.96 5.96 1100.0 1
Acetylcholinesterase
CHEMBL3198
 Ki 5.65 5.65 2230.0 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 5.52 5.52 3000.0 1
Acetylcholinesterase
CHEMBL4780
 Ki 5.43 5.43 3730.0 1
Acetylcholinesterase
CHEMBL4768
 IC50 5.2 4.83 6289.0 2
Glutamate NMDA receptor
CHEMBL1907608
 IC50 5.17 5.17 6800.0 1
Acetylcholinesterase
CHEMBL4078
 Ki 5.17 5.0967 6800.0 3
Acetylcholinesterase
CHEMBL220
 IC50 5.15 4.6238 7140.0 13
Acetylcholinesterase
CHEMBL220
 Ki 5.15 5.15 7140.0 1
Butyrylcholinesterase
CHEMBL5077
 IC50 4.9 4.9 12600.0 1
Cholinesterase
CHEMBL1914
 IC50 4.88 4.88 13200.0 6
Unchecked
CHEMBL612545
 IC50 4.27 4.27 53419.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 1100.0 nM 5.96 Inhibition of wild type mouse AChE expressed in HEK293 cells using ATCh as subst... 23984975
Acetylcholinesterase Kd = 1100.0 nM 5.96 Dissociation constant towards Acetylcholinesterase in mouse 15214773
Acetylcholinesterase Ki = 2230.0 nM 5.65 Inhibition of mouse AChE 18479118
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 3000.0 nM 5.52 Inhibition of HIV-1 reverse transcriptase using Poly(rA).p(dT) (12 to 18) as sub... 22695131
Acetylcholinesterase Ki = 3730.0 nM 5.43 Inhibition of Torpedo californica AChE 18479118
Acetylcholinesterase IC50 = 6289.0 nM 5.2 Inhibition of bovine AChE by Ellman's method 19663388
Glutamate NMDA receptor IC50 = 6800.0 nM 5.17 Tested for the binding of [3H]dizocilpine to DEPC (diethylpyrocarbonate) membran... -
Acetylcholinesterase Ki = 6800.0 nM 5.17 Inhibition of Electrophorus electricus AChE by Ellman's method 18640842
Acetylcholinesterase IC50 = 7140.0 nM 5.15 Inhibition of AChE 20053484
Acetylcholinesterase Ki = 7140.0 nM 5.15 Competitive inhibition constant for Acetylcholinesterase 15633997
Acetylcholinesterase Ki = 8600.0 nM 5.07 Binding affinity to Electrophorus electricus AChE peripheral anionic site 20656495
Acetylcholinesterase Ki = 8900.0 nM 5.05 Binding affinity to Electrophorus electricus AChE peripheral anionic site 20656495
Butyrylcholinesterase IC50 = 12600.0 nM 4.9 Inhibitory concentration against amyloid-beta aggregation 15633997
Acetylcholinesterase IC50 = 12600.0 nM 4.9 Inhibition of human AchE-induced amyloid beta aggregation 18181565
Acetylcholinesterase IC50 = 13000.0 nM 4.89 Inhibition of human AChE-induced beta amyloid peptide(1-40) aggregation by thiof... 16279781
Acetylcholinesterase IC50 = 12800.0 nM 4.89 Inhibition of human recombinant AChE-induced amyloid beta aggregation by thiofla... 18333606
Cholinesterase IC50 = 13200.0 nM 4.88 Inhibition of human BChE using butyrylthiocholine iodide as substrate by Ellman'... 21397996
Cholinesterase IC50 = 13200.0 nM 4.88 Inhibition of Butyrylcholinesterase 15633997
Cholinesterase IC50 = 13200.0 nM 4.88 Inhibition of human recombinant butyrylcholinesterase 17850125
Cholinesterase IC50 = 13200.0 nM 4.88 Inhibition of human serum BChE by Ellman's assay 18954037

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(00)80097-9 Glutamate NMDA receptor 4
22341944 10.1016/j.bmcl.2012.01.090 Acetylcholinesterase 4
22185619 10.1021/jm200840c Acetylcholinesterase 3
19663388 10.1021/jm900859q Acetylcholinesterase 3
23062825 10.1016/j.bmc.2012.09.040 Acetylcholinesterase 3
18479118 10.1021/jm701253t Acetylcholinesterase 3
18333606 10.1021/jm070154q Acetylcholinesterase 3
20656495 10.1016/j.bmc.2010.06.095 Acetylcholinesterase 2
23501115 10.1016/j.ejmech.2013.02.014 NON-PROTEIN TARGET 2
21397996 10.1016/j.ejmech.2011.02.019 Acetylcholinesterase 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
22023459 10.1021/jm200853t Unchecked 2
18954037 10.1021/jm8009684 Acetylcholinesterase 2
18181565 10.1021/jm7009364 Acetylcholinesterase 2
24389509 10.1016/j.ejmech.2013.12.008 Acetylcholinesterase 2
16279781 10.1021/jm0503289 Acetylcholinesterase 2
15633997 10.1021/jm049156q Acetylcholinesterase 2
34418785 10.1016/j.ejmech.2021.113779 Microtubule-associated protein tau 1
15633997 10.1021/jm049156q Butyrylcholinesterase 1
15633997 10.1021/jm049156q Cholinesterase 1

Data from ChEMBL 36 via Core Engine