TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 459.44 | Formula: C23H28N2O3Se
H donors: 0 H acceptors: 1 LogP: 3.79 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc2c(cc1OC)[se]n(c2=O)CCC1CCN(CC1)Cc1ccccc1
InChi: 1S/C23H28N2O3Se/c1-27-20-14-19-22(15-21(20)28-2)29-25(23(19)26)13-10-17-8-11-24(12-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17H,8-13,16H2,1-2H3
InChiKey: PGBBHNPZVCTISZ-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Equus caballus	Cholinesterase	Starlite/ChEMBL	References
Electrophorus electricus	Acetylcholinesterase	Starlite/ChEMBL	References
Homo sapiens	acetylcholinesterase (Yt blood group)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	carboxylesterase 5A	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	acetylcholinesterase 1	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	carboxylesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Brugia malayi	Carboxylesterase family protein	Get druggable targets OG5_126875	All targets in OG5_126875
Brugia malayi	Carboxylesterase family protein	Get druggable targets OG5_126875	All targets in OG5_126875
Schistosoma japonicum	ko:K01049 acetylcholinesterase [EC3.1.1.7], putative	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	carboxylesterase 5A	Get druggable targets OG5_126875	All targets in OG5_126875
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Get druggable targets OG5_126875	All targets in OG5_126875
Schistosoma japonicum	Acetylcholinesterase 1 precursor, putative	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Onchocerca volvulus	Galectin homolog	Cholinesterase	574 aa	531 aa	39.7 %
Brugia malayi	Carboxylesterase family protein	Cholinesterase	574 aa	538 aa	31.4 %
Echinococcus granulosus	neuroligin	Cholinesterase	574 aa	492 aa	24.4 %
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Acetylcholinesterase	633 aa	622 aa	24.9 %
Brugia malayi	Carboxylesterase family protein	acetylcholinesterase (Yt blood group)	614 aa	510 aa	26.5 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	633 aa	597 aa	25.1 %
Schistosoma mansoni	gliotactin	Cholinesterase	574 aa	587 aa	27.9 %
Onchocerca volvulus		Acetylcholinesterase	633 aa	648 aa	25.3 %
Onchocerca volvulus		Cholinesterase	574 aa	551 aa	29.9 %
Echinococcus multilocularis	BC026374 protein (S09 family)	Acetylcholinesterase	633 aa	690 aa	32.3 %
Onchocerca volvulus	Molybdopterin synthase catalytic subunit homolog	Acetylcholinesterase	633 aa	576 aa	28.8 %
Onchocerca volvulus	Carnitine O-palmitoyltransferase 2, mitochondrial homolog	Cholinesterase	574 aa	554 aa	36.1 %
Onchocerca volvulus		Cholinesterase	574 aa	578 aa	25.3 %
Onchocerca volvulus	Putative nuclear protein	Cholinesterase	574 aa	572 aa	40.9 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	633 aa	576 aa	23.4 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	633 aa	620 aa	28.4 %
Echinococcus multilocularis	neuroligin	Acetylcholinesterase	633 aa	507 aa	23.9 %
Echinococcus granulosus	BC026374 protein S09 family	Acetylcholinesterase	633 aa	690 aa	31.7 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	633 aa	517 aa	25.1 %
Schistosoma japonicum	ko:K01050 cholinesterase [EC3.1.1.8], putative	Cholinesterase	574 aa	577 aa	36.9 %
Drosophila melanogaster	CG10175 gene product from transcript CG10175-RE	Acetylcholinesterase	633 aa	549 aa	30.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1441	0.1431
Trypanosoma brucei	DNA polymerase kappa, putative	0.0032	0.1048	0.2682
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0041	0.1441	1
Plasmodium vivax	5'-3' exonuclease, N-terminal resolvase-like domain, putative	0.0015	0.032	1
Trichomonas vaginalis	DNA helicase recq, putative	0.0015	0.031	0.0268
Schistosoma mansoni	DNA helicase recq1	0.0015	0.031	0.031
Loa Loa (eye worm)	hypothetical protein	0.0015	0.031	0.0299
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0014	0.0279	0.0701
Trypanosoma brucei	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0015	0.031	0.0741
Echinococcus granulosus	neuroligin	0.0041	0.1441	0.1288
Echinococcus multilocularis	bloom syndrome protein	0.0015	0.031	0.0137
Brugia malayi	Carboxylesterase family protein	0.0041	0.1441	0.1288
Trypanosoma brucei	DNA polymerase kappa, putative	0.0016	0.0392	0.0957
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0032	0.1048	0.6616
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0721	0.071
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0041	0.1441	0.1441
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0098	0.383	1
Entamoeba histolytica	recQ family helicase, putative	0.0015	0.031	0.0811
Leishmania major	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0015	0.031	0.0368
Loa Loa (eye worm)	hypothetical protein	0.0246	1	1
Leishmania major	mitochondrial structure specific endonuclease I (SSE-1), putative	0.0015	0.032	0.0395
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0014	0.0279	0.0105
Trichomonas vaginalis	DNA helicase recq1, putative	0.0015	0.031	0.0268
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.0015	0.031	0.0137
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0041	0.1441	1
Plasmodium falciparum	ATP-dependent DNA helicase Q1	0.0015	0.031	0.757
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0098	0.383	1
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0015	0.031	0.0782
Brugia malayi	hypothetical protein	0.0041	0.1441	0.1288
Schistosoma mansoni	DNA polymerase eta	0.0011	0.0176	0.0176
Echinococcus granulosus	BC026374 protein S09 family	0.0041	0.1441	0.1288
Loa Loa (eye worm)	RecQ helicase	0.0015	0.031	0.0299
Plasmodium falciparum	5'-3' exonuclease, N-terminal resolvase-like domain, putative	0.0015	0.032	1
Echinococcus granulosus	para nitrobenzyl esterase	0.0041	0.1441	0.1288
Trypanosoma brucei	DNA polymerase eta, putative	0.0011	0.0176	0.0388
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0014	0.0279	0.0283
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.0007	0.0012	0.0369
Mycobacterium leprae	PROBABLE DNA POLYMERASE I POLA	0.0021	0.0573	0.5
Mycobacterium ulcerans	5'-3' exonuclease	0.0015	0.032	0.0354
Treponema pallidum	DNA polymerase I (polA)	0.0021	0.0573	1
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0041	0.1441	0.1288
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1441	0.1431
Brugia malayi	Carboxylesterase family protein	0.0246	1	1
Trypanosoma brucei	unspecified product	0.0027	0.0832	0.2113
Trypanosoma brucei	DNA polymerase IV, putative	0.0032	0.1048	0.2682
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0014	0.0279	0.0659
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0098	0.383	0.372
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0014	0.0279	0.0729
Schistosoma mansoni	gliotactin	0.0041	0.1441	0.1441
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0246	1	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0011	0.0176	0.043
Trypanosoma cruzi	mitochondrial structure specific endonuclease I (SSE-1), putative	0.0015	0.032	0.0808
Trypanosoma brucei	DNA polymerase kappa, putative	0.0032	0.1048	0.2682
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0041	0.1441	0.1441
Echinococcus granulosus	transcription factor Dp 1	0.0057	0.2091	0.195
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0011	0.0176	0.0176
Trypanosoma brucei	DNA polymerase kappa, putative	0.0032	0.1048	0.2682
Echinococcus multilocularis	acetylcholinesterase	0.0246	1	1
Trichomonas vaginalis	DNA helicase recq, putative	0.0015	0.031	0.0268
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0011	0.0176	0.0164
Mycobacterium ulcerans	DNA polymerase IV	0.0032	0.1048	0.6616
Schistosoma mansoni	blooms syndrome DNA helicase	0.0007	0.0012	0.0012
Mycobacterium tuberculosis	Probable 5'-3' exonuclease	0.0015	0.032	0.1141
Chlamydia trachomatis	DNA polymerase I	0.0021	0.0573	0.5
Onchocerca volvulus		0.0041	0.1441	0.5
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0098	0.383	1
Toxoplasma gondii	5'-3' exonuclease, N-terminal resolvase family domain-containing protein	0.0007	0.0005	0.0149
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0012	0.00000000025146
Brugia malayi	Carboxylesterase family protein	0.0041	0.1441	0.1288
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0015	0.031	0.0137
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0014	0.0279	0.0816
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0015	0.031	0.0137
Giardia lamblia	Sgs1 DNA helicase, putative	0.0015	0.031	0.2751
Schistosoma mansoni	BC026374 protein (S09 family)	0.0041	0.1441	0.1441
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0032	0.1048	0.2714
Loa Loa (eye worm)	carboxylesterase	0.0041	0.1441	0.1431
Trypanosoma brucei	DNA polymerase kappa, putative	0.0032	0.1048	0.2682
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.0015	0.031	0.0137
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1441	0.1431
Trypanosoma brucei	DNA polymerase IV, putative	0.0032	0.1048	0.2682
Trypanosoma brucei	mitochondrial structure specific endonuclease I (SSE-1), putative	0.0015	0.032	0.0767
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0098	0.383	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0246	1	1
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0041	0.1441	1
Echinococcus multilocularis	carboxylesterase 5A	0.0246	1	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0176	0.0164
Brugia malayi	Carboxylesterase family protein	0.0041	0.1441	0.1288
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0015	0.031	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0041	0.1441	0.1441
Toxoplasma gondii	exonuclease III APE	0.0014	0.0279	0.8998
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0041	0.1441	0.1288
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.0245	0.0569
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0015	0.031	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.0245	0.0569
Brugia malayi	Carboxylesterase family protein	0.0041	0.1441	0.1288
Mycobacterium ulcerans	DNA polymerase I	0.0021	0.0573	0.2525
Echinococcus granulosus	acetylcholinesterase	0.0246	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0024	0.0721	0.1821
Echinococcus granulosus	carboxylesterase 5A	0.0246	1	1
Echinococcus granulosus	acetylcholinesterase	0.0246	1	1
Mycobacterium ulcerans	carboxylesterase, LipT	0.0041	0.1441	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.0041	0.1441	0.1288
Echinococcus granulosus	dna polymerase kappa	0.0032	0.1048	0.0888
Wolbachia endosymbiont of Brugia malayi	DNA polymerase I	0.0021	0.0573	1
Onchocerca volvulus		0.0041	0.1441	0.5
Echinococcus multilocularis	dna polymerase kappa	0.0032	0.1048	0.0888
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0016	0.0392	0.171
Trypanosoma brucei	DNA polymerase kappa, putative	0.0032	0.1048	0.2682
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0032	0.1048	0.2714
Loa Loa (eye worm)	carboxylesterase	0.0041	0.1441	0.1431
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1441	0.1431
Giardia lamblia	DINP protein human, muc B family	0.0016	0.0392	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0032	0.1048	0.2714
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0014	0.0279	0.477
Schistosoma mansoni	acetylcholinesterase	0.0041	0.1441	0.1441
Mycobacterium tuberculosis	Probable DNA polymerase I PolA	0.0021	0.0573	0.3135
Trypanosoma brucei	DNA polymerase kappa, putative	0.0032	0.1048	0.2682
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0041	0.1441	0.1288
Echinococcus granulosus	bloom syndrome protein	0.0015	0.031	0.0137
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0014	0.0279	0.0105
Trypanosoma brucei	DNA polymerase IV, putative	0.0027	0.0832	0.2113
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1441	0.1431
Toxoplasma gondii	BRCA1 C Terminus (BRCT) domain-containing protein	0.0009	0.0065	0.2096
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.0015	0.031	0.0299
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0032	0.1048	0.2714
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0016	0.0392	0.0592
Schistosoma mansoni	ap endonuclease	0.0014	0.0279	0.0279
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0014	0.0279	0.8718
Trypanosoma cruzi	mitochondrial structure specific endonuclease I (SSE-1), putative	0.0015	0.032	0.0808
Schistosoma mansoni	DNA helicase recq5	0.0015	0.031	0.031
Trypanosoma brucei	DNA polymerase kappa, putative	0.0032	0.1048	0.2682
Trypanosoma brucei	DNA polymerase kappa, putative	0.0024	0.0721	0.1821
Entamoeba histolytica	recQ family DNA helicase	0.0007	0.0012	0.0031
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0098	0.383	0.3823
Brugia malayi	exodeoxyribonuclease III family protein	0.0014	0.0279	0.0105
Leishmania major	DNA polymerase kappa, putative	0.0016	0.0392	0.0592
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0098	0.383	0.372
Schistosoma mansoni	ap endonuclease	0.0014	0.0279	0.0279
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0041	0.1441	1
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0014	0.0279	0.0268
Mycobacterium ulcerans	DNA polymerase IV	0.0032	0.1048	0.6616
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0011	0.0176	0.046
Onchocerca volvulus		0.0041	0.1441	0.5
Brugia malayi	polk-prov protein	0.0024	0.0721	0.0555
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0014	0.0279	0.0701
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1441	0.1431
Echinococcus multilocularis	acetylcholinesterase	0.0246	1	1
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0098	0.383	0.383
Loa Loa (eye worm)	carboxylesterase	0.0246	1	1
Onchocerca volvulus		0.0041	0.1441	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0032	0.1048	0.2682
Loa Loa (eye worm)	hypothetical protein	0.0246	1	1
Trichomonas vaginalis	DNA polymerase eta, putative	0.0032	0.1048	0.6616
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0041	0.1441	0.1441
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1441	0.1431
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0011	0.0176	0.0176
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0098	0.383	1
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.0015	0.031	0.0137
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0015	0.031	0.757
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0098	0.383	0.372
Brugia malayi	Bloom's syndrome protein homolog	0.0015	0.031	0.0137
Trypanosoma brucei	DNA polymerase kappa, putative	0.0032	0.1048	0.2682
Onchocerca volvulus		0.0041	0.1441	0.5
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.0015	0.031	0.0137
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.0245	0.0569
Echinococcus multilocularis	neuroligin	0.0041	0.1441	0.1288
Echinococcus multilocularis	transcription factor Dp 1	0.0057	0.2091	0.195
Trichomonas vaginalis	spcc417.12 protein, putative	0.0041	0.1441	1
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0007	0.0012	0.0381

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.042 uM	Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman's method	ChEMBL.	24160297
IC50 (binding)	= 0.097 uM	Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman's method	ChEMBL.	24160297
IC50 (binding)	= 1.586 uM	Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman's method	ChEMBL.	24160297
Inhibition (binding)		Mixed-type inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Lineweaver-Burk plot analysis	ChEMBL.	24160297
Inhibition (binding)	= 21.4 %	Inhibition of human recombinant AChE-induced amyloid beta (1 to 40) aggregation at 100 uM after 48 hrs by thioflavin T fluorescence assay relative to control	ChEMBL.	24160297
Ki (binding)	= 0.017 uM	Competitive inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Lineweaver-Burk plot analysis	ChEMBL.	24160297
MTD (ADMET)	= 2000 mg kg-1	Acute toxicity in po dosed KM mouse measured for 14 days	ChEMBL.	24160297

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL3086276

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1842675