TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 493.019 | Formula: C23H29ClN4O4S
H donors: 3 H acceptors: 4 LogP: 1.6 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: NCc1ccc(cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](NS(=O)(=O)Cc1ccccc1)C)Cl
InChi: 1S/C23H29ClN4O4S/c1-16(27-33(31,32)15-17-6-3-2-4-7-17)23(30)28-11-5-8-21(28)22(29)26-14-19-12-20(24)10-9-18(19)13-25/h2-4,6-7,9-10,12,16,21,27H,5,8,11,13-15,25H2,1H3,(H,26,29)/t16-,21+/m1/s1
InChiKey: MAUGNQAVJWFOOZ-IERDGZPVSA-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	coagulation factor II (thrombin)	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Carboxylesterase family protein	0.0023	0.0143	0.0143
Onchocerca volvulus		0.0023	0.0143	0.143
Echinococcus multilocularis	acetylcholinesterase	0.0138	0.8449	1
Echinococcus granulosus	BC026374 protein S09 family	0.0023	0.0143	0.0169
Loa Loa (eye worm)	hypothetical protein	0.0138	0.8449	0.8449
Schistosoma mansoni	aryl hydrocarbon receptor	0.0047	0.1896	0.2244
Schistosoma mansoni	gliotactin	0.0023	0.0143	0.0169
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0059	0.275	1
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0056	0.2513	0.2974
Loa Loa (eye worm)	acetylcholinesterase 1	0.0138	0.8449	0.8449
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0056	0.2513	0.909
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0143	0.0143
Schistosoma mansoni	acetylcholinesterase	0.0023	0.0143	0.0169
Brugia malayi	bHLH-PAS transcription factor	0.0035	0.1001	0.1001
Echinococcus granulosus	single minded 2	0.0035	0.1001	0.1185
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0143	0.0143
Brugia malayi	hypoxia-induced factor 1	0.0147	0.9106	0.9106
Loa Loa (eye worm)	carboxylesterase	0.0138	0.8449	0.8449
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0059	0.275	0.3255
Brugia malayi	hypothetical protein	0.0023	0.0143	0.0143
Echinococcus granulosus	acetylcholinesterase	0.0138	0.8449	1
Onchocerca volvulus		0.0023	0.0143	0.143
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0056	0.2513	0.2974
Brugia malayi	Carboxylesterase family protein	0.0138	0.8449	0.8449
Echinococcus granulosus	neuroligin	0.0023	0.0143	0.0169
Echinococcus multilocularis	transfer RNA-Lys	0.0035	0.1001	0.1185
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0143	0.0143
Schistosoma mansoni	BC026374 protein (S09 family)	0.0023	0.0143	0.0169
Loa Loa (eye worm)	hypoxia-induced factor 1	0.0147	0.9106	0.9106
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0023	0.0143	0.0169
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0023	0.0143	0.0169
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0054	0.236	0.2793
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.275	1
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0052	0.2239	0.2239
Brugia malayi	Carboxylesterase family protein	0.0138	0.8449	0.8449
Echinococcus multilocularis	acetylcholinesterase	0.0138	0.8449	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.275	1
Loa Loa (eye worm)	carboxylesterase	0.0023	0.0143	0.0143
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.275	0.3255
Mycobacterium ulcerans	putative regulatory protein	0.0035	0.1001	0.3293
Trichomonas vaginalis	protein phosphatase type 2C, putative	0.0113	0.6683	1
Trichomonas vaginalis	protein phosphatase 2C delta isoform, putative	0.0113	0.6683	1
Onchocerca volvulus		0.0023	0.0143	0.143
Brugia malayi	Carboxylesterase family protein	0.0023	0.0143	0.0143
Onchocerca volvulus		0.0023	0.0143	0.143
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0023	0.0143	0.0169
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0059	0.275	0.3255
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0056	0.2513	0.2974
Echinococcus granulosus	carboxylesterase 5A	0.0138	0.8449	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0143	0.0143
Onchocerca volvulus		0.0023	0.0143	0.143
Echinococcus granulosus	acetylcholinesterase	0.0138	0.8449	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.275	1
Onchocerca volvulus		0.0035	0.1001	1
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0056	0.2513	0.9137
Echinococcus granulosus	para nitrobenzyl esterase	0.0023	0.0143	0.0169
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0023	0.0143	0.0169
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0059	0.275	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0023	0.0143	0.0169
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0054	0.236	0.2793
Loa Loa (eye worm)	carboxylesterase	0.0023	0.0143	0.0143
Loa Loa (eye worm)	hypothetical protein	0.0113	0.6672	0.6672
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0138	0.8449	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0143	0.0143
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0056	0.2513	0.909
Toxoplasma gondii	aldehyde dehydrogenase	0.0059	0.275	1
Trichomonas vaginalis	protein phosphatase 2C, putative	0.0113	0.6683	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0023	0.0143	0.0169
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0056	0.2513	0.2513
Schistosoma mansoni	lipoxygenase	0.0054	0.236	0.2793
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0023	0.0143	0.0169
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0143	0.0143
Brugia malayi	Carboxylesterase family protein	0.0023	0.0143	0.0143
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0056	0.2513	0.909
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0143	0.0143
Echinococcus multilocularis	carboxylesterase 5A	0.0138	0.8449	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.0023	0.0143	0.0169
Schistosoma mansoni	single-minded	0.0047	0.1896	0.2244
Echinococcus multilocularis	neuroligin	0.0023	0.0143	0.0169
Loa Loa (eye worm)	hypothetical protein	0.0138	0.8449	0.8449
Entamoeba histolytica	leucine rich repeat / protein phosphatase 2C domain containing protein	0.0113	0.6683	0.5
Brugia malayi	Carboxylesterase family protein	0.0023	0.0143	0.0143
Brugia malayi	PAS domain containing protein	0.0047	0.1896	0.1896
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.275	0.3255

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 2.2 nM	Inhibition of human thrombin using Tos-Gly-Pro-Arg-AMC as substrate after 600 secs by fluorimetric method	ChEMBL.	22612268

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: CHEMBL2152427

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 1723359