TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 296.754 | Formula: C16H13ClN4
H donors: 2 H acceptors: 1 LogP: 3.38 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: NC(=N)Nc1ncc(c2c1cc(cc2)c1ccccc1)Cl
InChi: 1S/C16H13ClN4/c17-14-9-20-15(21-16(18)19)13-8-11(6-7-12(13)14)10-4-2-1-3-5-10/h1-9H,(H4,18,19,20,21)
InChiKey: XHXANQKZHSJXML-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
Homo sapiens	plasminogen activator, urokinase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	Mastin	plasminogen activator, urokinase	414 aa	340 aa	24.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus		0.0035	0.0287	0.1833
Echinococcus multilocularis	acetylcholinesterase	0.0827	1	1
Brugia malayi	Carboxylesterase family protein	0.0827	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0827	1	1
Loa Loa (eye worm)	hypothetical protein	0.014	0.1567	0.1567
Brugia malayi	Protein kinase domain containing protein	0.0035	0.0287	0.0287
Brugia malayi	Carboxylesterase family protein	0.014	0.1567	0.1567
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.014	0.1567	0.1567
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0287	0.0287
Loa Loa (eye worm)	acetylcholinesterase 1	0.0827	1	1
Onchocerca volvulus		0.014	0.1567	1
Brugia malayi	Carboxylesterase family protein	0.014	0.1567	0.1567
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.014	0.1567	0.5
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.014	0.1567	0.5
Echinococcus multilocularis	BC026374 protein (S09 family)	0.014	0.1567	0.1567
Onchocerca volvulus		0.014	0.1567	1
Trichomonas vaginalis	spcc417.12 protein, putative	0.014	0.1567	0.5
Echinococcus multilocularis	acetylcholinesterase	0.0827	1	1
Brugia malayi	Carboxylesterase family protein	0.014	0.1567	0.1567
Plasmodium falciparum	cysteine repeat modular protein 1	0.0035	0.0287	0.5
Leishmania major	hypothetical protein, conserved	0.0035	0.0287	0.5
Loa Loa (eye worm)	hypothetical protein	0.014	0.1567	0.1567
Toxoplasma gondii	kringle domain-containing protein	0.0035	0.0287	0.5
Mycobacterium tuberculosis	Carboxylesterase LipT	0.014	0.1567	0.5
Loa Loa (eye worm)	hypothetical protein	0.014	0.1567	0.1567
Brugia malayi	Carboxylesterase family protein	0.014	0.1567	0.1567
Loa Loa (eye worm)	hypothetical protein	0.0827	1	1
Onchocerca volvulus		0.014	0.1567	1
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.014	0.1567	0.1567
Echinococcus multilocularis	para nitrobenzyl esterase	0.014	0.1567	0.1567
Echinococcus multilocularis	neuroligin	0.014	0.1567	0.1567
Echinococcus multilocularis	carboxylesterase 5A	0.0827	1	1
Schistosoma mansoni	hypothetical protein	0.0035	0.0287	0.0287
Loa Loa (eye worm)	hypothetical protein	0.014	0.1567	0.1567
Onchocerca volvulus		0.014	0.1567	1
Schistosoma mansoni	gliotactin	0.014	0.1567	0.1567
Echinococcus granulosus	carboxylesterase 5A	0.0827	1	1
Loa Loa (eye worm)	hypothetical protein	0.014	0.1567	0.1567
Echinococcus granulosus	acetylcholinesterase	0.0827	1	1
Loa Loa (eye worm)	TK/ROR protein kinase	0.0035	0.0287	0.0287
Loa Loa (eye worm)	hypothetical protein	0.014	0.1567	0.1567
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.014	0.1567	0.5
Echinococcus granulosus	acetylcholinesterase	0.0827	1	1
Echinococcus granulosus	BC026374 protein S09 family	0.014	0.1567	0.1567
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.014	0.1567	0.1567
Brugia malayi	Kringle domain containing protein	0.0035	0.0287	0.0287
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0287	0.5
Loa Loa (eye worm)	carboxylesterase	0.014	0.1567	0.1567
Loa Loa (eye worm)	hypothetical protein	0.0827	1	1
Schistosoma mansoni	BC026374 protein (S09 family)	0.014	0.1567	0.1567
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0035	0.0287	0.5
Schistosoma mansoni	acetylcholinesterase	0.014	0.1567	0.1567
Echinococcus granulosus	tissue type plasminogen activator	0.0035	0.0287	0.0287
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.014	0.1567	0.1567
Onchocerca volvulus		0.014	0.1567	1
Loa Loa (eye worm)	hypothetical protein	0.014	0.1567	0.1567
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.014	0.1567	0.1567
Brugia malayi	hypothetical protein	0.014	0.1567	0.1567
Echinococcus granulosus	para nitrobenzyl esterase	0.014	0.1567	0.1567
Loa Loa (eye worm)	carboxylesterase	0.0827	1	1
Loa Loa (eye worm)	carboxylesterase	0.014	0.1567	0.1567
Mycobacterium ulcerans	carboxylesterase, LipT	0.014	0.1567	0.5
Echinococcus multilocularis	tissue type plasminogen activator	0.0035	0.0287	0.0287
Schistosoma mansoni	neuroligin 3 (S09 family)	0.014	0.1567	0.1567
Echinococcus granulosus	neuroligin	0.014	0.1567	0.1567

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	< 50 %	Inhibitory activity against human tissue plasminogen activator was evaluated using S-2444 as substrate and tissue plasminogen activator stimulator at 30 uM	ChEMBL.	15149680
Inhibition (binding)	< 50 %	Inhibitory activity of 30 uM compound against plasmin was evaluated using chromozym-PL as substrate	ChEMBL.	15149680
Inhibition (binding)	< 50 %	Inhibitory activity against human tissue plasminogen activator was evaluated using S-2444 as substrate and tissue plasminogen activator stimulator at 30 uM	ChEMBL.	15149680
Inhibition (binding)	< 50 %	Inhibitory activity of 30 uM compound against plasmin was evaluated using chromozym-PL as substrate	ChEMBL.	15149680
Ki (binding)	= 0.31 uM	Inhibitory activity against human urokinase-type plasminogen activator was evaluated using S-2444 as substrate	ChEMBL.	15149680
Ki (binding)	= 0.31 uM	Inhibitory activity against human urokinase-type plasminogen activator was evaluated using S-2444 as substrate	ChEMBL.	15149680

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: CHEMBL109215

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 183383