TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 258.706 | Formula: C13H11ClN4
H donors: 1 H acceptors: 3 LogP: 2.68 Rotable bonds: 0
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1cc2c(nc1Cl)nc1c(c2N)CCCC1
InChi: 1S/C13H11ClN4/c14-12-7(6-15)5-9-11(16)8-3-1-2-4-10(8)17-13(9)18-12/h5H,1-4H2,(H2,16,17,18)
InChiKey: XJVOLELQFQHFOK-UHFFFAOYSA-N

Network

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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

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Electrophorus electricus	Acetylcholinesterase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	acetylcholinesterase	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)	carboxylesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	carboxylesterase 5A	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)	acetylcholinesterase 1	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
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
Echinococcus granulosus	acetylcholinesterase	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	ko:K01049 acetylcholinesterase [EC3.1.1.7], putative	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	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
Echinococcus granulosus	BC026374 protein S09 family	Acetylcholinesterase	633 aa	690 aa	31.7 %
Onchocerca volvulus	Molybdopterin synthase catalytic subunit homolog	Acetylcholinesterase	633 aa	576 aa	28.8 %
Onchocerca volvulus		Acetylcholinesterase	633 aa	648 aa	25.3 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	633 aa	620 aa	28.4 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	633 aa	597 aa	25.1 %
Drosophila melanogaster	CG10175 gene product from transcript CG10175-RE	Acetylcholinesterase	633 aa	549 aa	30.4 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholinesterase	633 aa	576 aa	23.4 %
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Acetylcholinesterase	633 aa	622 aa	24.9 %
Echinococcus multilocularis	neuroligin	Acetylcholinesterase	633 aa	507 aa	23.9 %
Echinococcus multilocularis	BC026374 protein (S09 family)	Acetylcholinesterase	633 aa	690 aa	32.3 %
Brugia malayi	Carboxylesterase family protein	Acetylcholinesterase	633 aa	517 aa	25.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	cathepsin F (C01 family)	0.0053	0.0319	0.0319
Brugia malayi	Cathepsin L-like precursor	0.0053	0.0319	0.0319
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0053	0.0319	0.1064
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0626	0.0626
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0053	0.0319	0.1064
Brugia malayi	Cathepsin L-like precursor	0.0053	0.0319	0.0319
Schistosoma mansoni	dipeptidyl-peptidase I (C01 family)	0.0165	0.3007	0.3007
Onchocerca volvulus		0.0066	0.0626	1
Entamoeba histolytica	cysteine proteinase, putative	0.0053	0.0319	0.5
Loa Loa (eye worm)	fibroinase	0.0053	0.0319	0.0319
Echinococcus granulosus	cathepsin L cysteine protease	0.0053	0.0319	0.0319
Brugia malayi	Cathepsin L-like precursor	0.0053	0.0319	0.0319
Leishmania major	cathepsin L-like protease	0.0053	0.0319	0.1064
Leishmania major	cathepsin L-like protease	0.0053	0.0319	0.1064
Loa Loa (eye worm)	cysteine protease	0.0053	0.0319	0.0319
Echinococcus multilocularis	carboxylesterase 5A	0.0082	0.1013	0.1013
Echinococcus multilocularis	cysteine protease	0.0053	0.0319	0.0319
Entamoeba histolytica	cysteine protease, putative	0.0053	0.0319	0.5
Loa Loa (eye worm)	hypothetical protein	0.0094	0.1298	0.1298
Trypanosoma cruzi	cruzipain precursor, putative	0.0053	0.0319	0.0319
Echinococcus granulosus	cathepsin l1	0.0053	0.0319	0.0319
Echinococcus multilocularis	cathepsin L cysteine protease	0.0053	0.0319	0.0319
Entamoeba histolytica	cysteine protease, putative	0.0053	0.0319	0.5
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0454	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0053	0.0319	0.1064
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0164	0.2998	0.2998
Entamoeba histolytica	cysteine proteinase 2	0.0053	0.0319	0.5
Loa Loa (eye worm)	carboxylesterase	0.0082	0.1013	0.1013
Brugia malayi	Cathepsin L-like precursor	0.0053	0.0319	0.0319
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0082	0.1013	0.1013
Giardia lamblia	Cathepsin B precursor	0.0164	0.2998	0.4971
Loa Loa (eye worm)	ctsf protein	0.0053	0.0319	0.0319
Entamoeba histolytica	cysteine protease, putative	0.0053	0.0319	0.5
Entamoeba histolytica	cysteine proteinase, putative	0.0053	0.0319	0.5
Plasmodium falciparum	dipeptidyl aminopeptidase 3	0.0084	0.1056	0.274
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0053	0.0319	0.1064
Leishmania major	cysteine peptidase A (CPA)	0.0053	0.0319	0.1064
Leishmania major	cathepsin L-like protease	0.0053	0.0319	0.1064
Trypanosoma cruzi	cysteine proteinase, putative	0.0053	0.0319	0.0319
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0164	0.2998	0.5769
Entamoeba histolytica	cysteine protease, putative	0.0053	0.0319	0.5
Echinococcus multilocularis	cathepsin L	0.0053	0.0319	0.0319
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0053	0.0319	0.0319
Loa Loa (eye worm)	calpain family protein 1	0.0078	0.0915	0.0915
Entamoeba histolytica	cysteine proteinase 1, putative	0.0053	0.0319	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0053	0.0319	0.0319
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0106	0.1587	0.1587
Trypanosoma cruzi	cysteine peptidase, putative	0.0053	0.0319	0.0319
Entamoeba histolytica	cysteine proteinase, putative	0.0053	0.0319	0.5
Leishmania major	cathepsin L-like protease	0.0053	0.0319	0.1064
Giardia lamblia	Dipeptidyl-peptidase I precursor	0.0165	0.3007	0.4995
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0053	0.0319	0.0319
Trypanosoma cruzi	cysteine protease, putative	0.0053	0.0319	0.0319
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0053	0.0319	0.1064
Brugia malayi	Cathepsin L-like precursor	0.0053	0.0319	0.0319
Giardia lamblia	Cathepsin B precursor	0.0164	0.2998	0.4971
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0053	0.0319	0.0319
Entamoeba histolytica	cysteine protease, putative	0.0053	0.0319	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0053	0.0319	0.0319
Echinococcus granulosus	cathepsin L	0.0053	0.0319	0.0319
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0246	0.4963	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0053	0.0319	0.0319
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0053	0.0319	0.0319
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0454	1	1
Entamoeba histolytica	cysteine protease, putative	0.0053	0.0319	0.5
Entamoeba histolytica	cysteine protease, putative	0.0053	0.0319	0.5
Entamoeba histolytica	cysteine protease, putative	0.0053	0.0319	0.5
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0053	0.0319	0.0319
Brugia malayi	Carboxylesterase family protein	0.0082	0.1013	0.1013
Echinococcus multilocularis	cysteine protease	0.0053	0.0319	0.0319
Echinococcus granulosus	cathepsin b	0.0454	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0053	0.0319	0.0319
Echinococcus granulosus	calpain A	0.0114	0.1784	0.1784
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0053	0.0319	0.1064
Brugia malayi	calpain family protein 1	0.0106	0.1587	0.1587
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0246	0.4963	1
Loa Loa (eye worm)	hypothetical protein	0.0454	1	1
Echinococcus granulosus	cathepsin b	0.0454	1	1
Echinococcus multilocularis	calpain family protein 1, d	0.0078	0.0915	0.0915
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0053	0.0319	0.1064
Plasmodium falciparum	dipeptidyl aminopeptidase 1	0.0165	0.3007	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0053	0.0319	0.1064
Loa Loa (eye worm)	acetylcholinesterase 1	0.0082	0.1013	0.1013
Giardia lamblia	Cathepsin B precursor	0.0164	0.2998	0.4971
Plasmodium vivax	dipeptidyl aminopeptidase 1, putative	0.0165	0.3007	1
Loa Loa (eye worm)	hypothetical protein	0.0082	0.1013	0.1013
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0114	0.1779	0.1779
Brugia malayi	Papain family cysteine protease containing protein	0.0053	0.0319	0.0319
Brugia malayi	calpain family protein 1	0.0106	0.1587	0.1587
Plasmodium vivax	dipeptidyl aminopeptidase 2, putative	0.0165	0.3007	1
Echinococcus multilocularis	calpain A	0.0114	0.1784	0.1784
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0053	0.0319	0.1064
Brugia malayi	Carboxylesterase family protein	0.0082	0.1013	0.1013
Entamoeba histolytica	cysteine protease, putative	0.0053	0.0319	0.5
Echinococcus multilocularis	family C2 unassigned peptidase (C02 family)	0.0114	0.1779	0.1779
Loa Loa (eye worm)	hypothetical protein	0.0106	0.1587	0.1587
Echinococcus granulosus	family C2 unassigned peptidase C02 family	0.0114	0.1779	0.1779
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0454	1	1
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0319	0.0319
Entamoeba histolytica	cysteine proteinase, putative	0.0053	0.0319	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0053	0.0319	0.1064
Echinococcus multilocularis	acetylcholinesterase	0.0082	0.1013	0.1013
Plasmodium falciparum	dipeptidyl aminopeptidase 2	0.0165	0.3007	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0053	0.0319	0.0319
Brugia malayi	cathepsin Z-like cysteine proteinase	0.0246	0.4963	0.4963
Brugia malayi	cathepsin Z-like cysteine proteinase	0.0246	0.4963	0.4963
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0053	0.0319	0.0319
Entamoeba histolytica	cysteine proteinase, putative	0.0053	0.0319	0.5
Toxoplasma gondii	preprocathepsin c precursor, putative	0.0165	0.3007	1
Entamoeba histolytica	cysteine protease, putative	0.0053	0.0319	0.5
Toxoplasma gondii	cathepsin B	0.0164	0.2998	0.9965
Trypanosoma cruzi	cysteine peptidase, putative	0.0053	0.0319	0.0319
Echinococcus multilocularis	cathepsin b	0.0454	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0454	1	1
Plasmodium vivax	dipeptidyl aminopeptidase 3, putative	0.0084	0.1056	0.351
Echinococcus multilocularis	cathepsin L cysteine protease	0.0053	0.0319	0.0319
Toxoplasma gondii	cathepsin CPC2	0.0084	0.1056	0.274
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0164	0.2998	0.2998
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0053	0.0319	0.0319
Echinococcus granulosus	acetylcholinesterase	0.0082	0.1013	0.1013
Echinococcus granulosus	carboxylesterase 5A	0.0082	0.1013	0.1013
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0246	0.4963	1
Leishmania major	cathepsin L-like protease	0.0053	0.0319	0.1064
Entamoeba histolytica	cysteine protease, putative	0.0053	0.0319	0.5
Loa Loa (eye worm)	hypothetical protein	0.0082	0.1013	0.1013
Entamoeba histolytica	cysteine protease, putative	0.0053	0.0319	0.5
Entamoeba histolytica	cysteine protease, putative	0.0053	0.0319	0.5
Echinococcus granulosus	acetylcholinesterase	0.0082	0.1013	0.1013
Brugia malayi	Papain family cysteine protease containing protein	0.0053	0.0319	0.0319
Plasmodium vivax	vivapain-1	0.0053	0.0319	0.106
Leishmania major	cathepsin L-like protease	0.0053	0.0319	0.1064
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0164	0.2998	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0454	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0053	0.0319	0.1064
Echinococcus multilocularis	cathepsin b	0.0454	1	1
Brugia malayi	Cathepsin L-like precursor	0.0053	0.0319	0.0319
Plasmodium vivax	vivapain-2	0.0053	0.0319	0.106
Loa Loa (eye worm)	calpain family protein 1	0.0106	0.1587	0.1587
Plasmodium vivax	vivapain-3	0.0053	0.0319	0.106
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0053	0.0319	0.1064
Loa Loa (eye worm)	cathepsin B	0.0164	0.2998	0.2998
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0915	0.0915
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0115	0.1814	0.3219
Plasmodium vivax	vivapain-2	0.0053	0.0319	0.106
Entamoeba histolytica	cysteine proteinase, putative	0.0053	0.0319	0.5
Leishmania major	cathepsin L-like protease	0.0053	0.0319	0.1064
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0164	0.2998	1
Giardia lamblia	Cathepsin B precursor	0.0246	0.4963	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0053	0.0319	0.0319
Echinococcus multilocularis	acetylcholinesterase	0.0082	0.1013	0.1013
Trypanosoma cruzi	cysteine peptidase, putative	0.0053	0.0319	0.0319
Leishmania major	cathepsin L-like protease	0.0053	0.0319	0.1064
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0053	0.0319	0.0319
Echinococcus granulosus	cysteine protease	0.0053	0.0319	0.0319
Toxoplasma gondii	cathepsin CPC1	0.0165	0.3007	1
Entamoeba histolytica	cysteine protease, putative	0.0053	0.0319	0.5
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0053	0.0319	0.0319
Plasmodium vivax	unspecified product	0.0053	0.0319	0.106
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0053	0.0319	0.1064
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0114	0.1779	0.1779
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0246	0.4963	1
Loa Loa (eye worm)	cysteine proteinase cathepsin Z	0.0246	0.4963	0.4963

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 4 %	Neuroprotection against rotenone/oligomycin-A-indced human SH-SY5Y cell death assessed as protective effect at 1 uM after 2 hrs by MTT assay	ChEMBL.	21163662
IC50 (binding)	= 5 uM	Inhibition of Electrophorus electricus AChE by Ellman's method	ChEMBL.	21163662
IC50 (binding)	> 30 uM	Inhibition of horse serum BuChE by Ellman's method	ChEMBL.	21163662
IC50 (binding)	> 100 uM	Inhibition of bovine erythrocytes AChE by Ellman's method	ChEMBL.	21163662

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: CHEMBL1644729

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1462885