TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 621.534 | Formula: C31H26Cl2N4O4S
H donors: 1 H acceptors: 4 LogP: 5.26 Rotable bonds: 3
Rule of 5 violations (Lipinski): 2
SMILES: Clc1ccc(cc1)/C=C/1\CN(C)C[C@@]2(C1=O)[C@H](c1ccc(cc1)Cl)[C@H]1N([C@]32C(=O)Nc2c3cc(cc2)[N+](=O)[O-])CSC1
InChi: 1S/C31H26Cl2N4O4S/c1-35-14-20(12-18-2-6-21(32)7-3-18)28(38)30(16-35)27(19-4-8-22(33)9-5-19)26-15-42-17-36(26)31(30)24-13-23(37(40)41)10-11-25(24)34-29(31)39/h2-13,26-27H,14-17H2,1H3,(H,34,39)/b20-12+/t26-,27+,30-,31-/m0/s1
InChiKey: BOUVXSJXIRQAGH-KMEUWFIYSA-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

No curated genes were found associated with this compound

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
Loa Loa (eye worm)	hypothetical protein	0.0058	0.981	0.981
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.004	0.5233	0.5233
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0058	1	1
Leishmania major	pentamidine resistance protein 1	0.0033	0.3399	0.3271
Schistosoma mansoni	multidrug resistance protein	0.0033	0.3399	0.3399
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0058	1	1
Loa Loa (eye worm)	ABC transporter	0.0021	0.019	0.019
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0058	1	1
Entamoeba histolytica	P-glycoprotein 6, putative	0.0021	0.019	0.019
Leishmania major	ATP-binding cassette protein subfamily C, member 5, putative	0.0033	0.3399	0.3271
Entamoeba histolytica	P-glycoprotein-1	0.0058	1	1
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0033	0.3399	0.6364
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.003	0.268	0.4938
Brugia malayi	multidrug Resistance Protein family member (mrp-5), putative	0.0021	0.019	0.019
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.003	0.268	0.4938
Brugia malayi	P-glycoprotein-like protein	0.0021	0.019	0.019
Plasmodium falciparum	multidrug resistance protein 1	0.0058	1	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0058	1	1
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.004	0.5233	0.5233
Schistosoma mansoni	ATP-binding cassette sub-family B member 7 mitochondrial precursor (abc7)	0.0021	0.019	0.019
Trypanosoma cruzi	trans-sialidase, putative	0.003	0.268	0.4938
Trypanosoma brucei	ubiquitin-protein ligase, putative	0.004	0.5233	1
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0033	0.3399	0.3271
Leishmania major	p-glycoprotein e	0.0033	0.3399	0.3271
Brugia malayi	Ubiquitin conjugating enzyme protein 13	0.004	0.5233	0.5233
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0021	0.019	0.5
Brugia malayi	ABC transporter	0.0021	0.019	0.019
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0058	1	1
Plasmodium falciparum	ubiquitin-conjugating enzyme E2 N, putative	0.004	0.5233	0.5141
Leishmania major	p-glycoprotein	0.0058	1	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.3209	0.3209
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.003	0.268	0.4938
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0058	1	1
Loa Loa (eye worm)	ABC transporter	0.0021	0.019	0.019
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.0058	1	1
Trichomonas vaginalis	abcb9, putative	0.0058	1	1
Echinococcus granulosus	multidrug resistance protein 1	0.0058	1	1
Trichomonas vaginalis	abcb9, putative	0.0058	1	1
Leishmania major	ATP-binding cassette protein subfamily C, member 6, putative	0.0033	0.3399	0.3271
Entamoeba histolytica	multidrug resistance protein, putative	0.0033	0.3399	0.3399
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0058	1	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0058	1	1
Brugia malayi	ABC transporter family protein	0.0021	0.019	0.019
Schistosoma mansoni	multidrug resistance protein	0.0033	0.3399	0.3399
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0058	1	1
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0033	0.3399	0.6364
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0021	0.019	0.5
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0058	0.981	0.981
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.003	0.268	0.4938
Entamoeba histolytica	P-glycoprotein 5, putative	0.0058	1	1
Echinococcus granulosus	multidrug resistance protein 1	0.0058	1	1
Loa Loa (eye worm)	hypothetical protein	0.0058	1	1
Echinococcus granulosus	ATP binding cassette sub family B	0.0021	0.019	0.019
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.003	0.268	0.4938
Trypanosoma brucei	trans-sialidase, putative	0.003	0.268	0.4938
Giardia lamblia	Multidrug resistance-associated protein 1	0.0033	0.3399	1
Trypanosoma cruzi	trans-sialidase, putative	0.003	0.2679	0.4936
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0058	1	1
Echinococcus granulosus	ATP binding cassette sub family B	0.0021	0.019	0.019
Wolbachia endosymbiont of Brugia malayi	ABC-type protease secretion system, ATPase and permease component, AprD	0.0021	0.019	0.5
Echinococcus multilocularis	multidrug resistance associated protein 7	0.0033	0.3399	0.3271
Echinococcus granulosus	multidrug resistance protein 1	0.0038	0.4752	0.4752
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0033	0.3399	0.3399
Echinococcus multilocularis	ATP binding cassette sub family B	0.0058	0.981	0.9807
Brugia malayi	ABC transporter family protein	0.0058	1	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0021	0.019	0.019
Schistosoma mansoni	multidrug resistance protein	0.0058	1	1
Plasmodium vivax	ubiquitin-conjugating enzyme E2 N, putative	0.004	0.5233	0.5141
Trypanosoma brucei	trans-sialidase, putative	0.003	0.268	0.4938
Trypanosoma cruzi	trans-sialidase, putative	0.003	0.268	0.4938
Echinococcus granulosus	multidrug resistance associated protein 7	0.0033	0.3399	0.3399
Echinococcus multilocularis	multidrug resistance associated protein 1	0.0033	0.3399	0.3271
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0058	1	1
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0033	0.3399	0.6364
Trichomonas vaginalis	ABC transporter, putative	0.0058	1	1
Trypanosoma cruzi	multidrug resistance protein E, putative	0.0033	0.3399	0.6364
Entamoeba histolytica	ABC transporter, putative	0.0033	0.3399	0.3399
Mycobacterium ulcerans	drugs-transport transmembrane ATP-binding protein ABC transporter	0.0021	0.019	0.5
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0058	1	1
Trypanosoma brucei	trans-sialidase, putative	0.003	0.268	0.4938
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0058	1	1
Echinococcus granulosus	multidrug resistance associated protein 1	0.0033	0.3399	0.3399
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0058	1	1
Trypanosoma brucei	p-glycoprotein	0.0033	0.3399	0.6364
Schistosoma mansoni	smdr2	0.0058	1	1
Trichomonas vaginalis	ABC transporter, putative	0.0058	1	1
Leishmania major	ubiquitin-conjugating enzyme e2, putative	0.004	0.5233	0.5141
Schistosoma mansoni	multidrug resistance protein	0.0058	1	1
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.004	0.5233	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0058	1	1
Brugia malayi	ABC transporter family protein	0.0021	0.019	0.019
Schistosoma mansoni	multidrug resistance protein	0.0033	0.3399	0.3399
Giardia lamblia	MRP-like ABC transporter	0.0033	0.3399	1
Echinococcus granulosus	multidrug resistance protein 1	0.0058	1	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.019	0.019
Loa Loa (eye worm)	hypothetical protein	0.0033	0.3399	0.3399
Loa Loa (eye worm)	ABC transporter	0.0021	0.019	0.019
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0058	1	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0058	1	1
Schistosoma mansoni	multidrug resistance protein	0.0058	1	1
Loa Loa (eye worm)	multidrug resistance protein 3	0.0058	1	1
Toxoplasma gondii	ubiquitin-conjugating enzyme subfamily protein	0.004	0.5233	0.5141
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0033	0.3399	0.3399
Giardia lamblia	Multidrug resistance-associated protein 1	0.0032	0.3209	0.9442
Echinococcus multilocularis	multidrug resistance protein 1	0.0038	0.4752	0.4651
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.004	0.5233	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0058	1	1
Trypanosoma cruzi	trans-sialidase, putative	0.003	0.2679	0.4936
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0033	0.3399	0.3399
Giardia lamblia	Multidrug resistance-associated protein 1	0.0033	0.3399	1
Entamoeba histolytica	P-glycoprotein-2, putative	0.0058	1	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0058	1	1
Loa Loa (eye worm)	hypothetical protein	0.0058	1	1
Leishmania major	ATP-binding cassette protein subfamily C, member 2, putative	0.0033	0.3399	0.3271
Trypanosoma brucei	trans-sialidase, putative	0.003	0.268	0.4938
Trypanosoma brucei	trans-sialidase	0.003	0.268	0.4938
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0058	1	1
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0021	0.019	0.5
Echinococcus multilocularis	multidrug resistance protein 1	0.0058	1	1
Entamoeba histolytica	P-glycoprotein-2	0.0058	1	1
Mycobacterium ulcerans	component linked with the assembly of cytochrome transport transmembrane ATP-binding protein ABC transporter CydD	0.0021	0.019	0.5
Echinococcus granulosus	ubiquitin conjugating enzyme E2 N	0.004	0.5233	0.5233
Leishmania major	ATP-binding cassette protein subfamily C, member 1, putative	0.0033	0.3399	0.3271
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0058	1	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0058	1	1
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.003	0.268	0.4938
Entamoeba histolytica	ubiquitin-conjugating enzyme family protein	0.004	0.5233	0.5233
Echinococcus multilocularis	ubiquitin conjugating enzyme E2 N	0.004	0.5233	0.5141
Plasmodium vivax	multidrug resistance protein 1, putative	0.0058	1	1
Brugia malayi	ABC transporter family protein	0.0021	0.019	0.019
Trypanosoma cruzi	trans-sialidase, putative	0.003	0.2679	0.4936
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.003	0.268	0.4938
Echinococcus multilocularis	multidrug resistance protein 1	0.0058	1	1
Brugia malayi	hypothetical protein	0.0021	0.019	0.019
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0058	1	1
Trichomonas vaginalis	ABC transporter, putative	0.0058	1	1
Mycobacterium leprae	PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER	0.0021	0.019	0.5
Giardia lamblia	ABC transporter, putative	0.0033	0.3399	1
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0033	0.3399	0.6364
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.003	0.268	0.4938
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0058	1	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0058	1	1
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.003	0.268	0.4938
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0058	1	1
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.0058	1	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0058	1	1
Brugia malayi	ABC transporter transmembrane region family protein	0.0033	0.3399	0.3399
Trypanosoma brucei	trans-sialidase, putative	0.003	0.268	0.4938
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0058	1	1
Mycobacterium leprae	PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER	0.0021	0.019	0.5
Trichomonas vaginalis	ABC transporter, putative	0.0058	1	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.3399	0.3399
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.004	0.5233	0.5233
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.003	0.268	0.4938
Entamoeba histolytica	P-glycoprotein 6, putative	0.0021	0.019	0.019
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.004	0.5233	0.5233
Wolbachia endosymbiont of Brugia malayi	ABC-type multidrug transport system, ATPase and permease component	0.0021	0.019	0.5
Onchocerca volvulus		0.0058	1	0.5
Entamoeba histolytica	P-glyco protein 6, putative	0.0058	1	1
Loa Loa (eye worm)	ABC transporter transmembrane region family protein	0.0033	0.3399	0.3399
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0058	1	1
Entamoeba histolytica	P-glycoprotein-5	0.0058	1	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0058	1	1
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0058	1	0.5
Schistosoma mansoni	multidrug resistance protein	0.0033	0.3399	0.3399
Schistosoma mansoni	smdr1	0.0021	0.019	0.019
Trichomonas vaginalis	taga, putative	0.0058	1	1
Brugia malayi	ubiquitin conjugating enzyme protein 13	0.004	0.5233	0.5233
Entamoeba histolytica	hypothetical protein	0.0033	0.3399	0.3399
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0058	1	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0058	1	1
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.003	0.268	0.4938
Schistosoma mansoni	ubiquitin conjugating enzyme 13	0.004	0.5233	0.5233
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.0058	1	1
Trypanosoma cruzi	trans-sialidase, putative	0.003	0.268	0.4938
Brugia malayi	ABC transporter transmembrane region family protein	0.0021	0.019	0.019
Entamoeba histolytica	P-glycoprotein-2	0.0058	1	1
Trichomonas vaginalis	abcb9, putative	0.0058	1	1
Schistosoma mansoni	multidrug resistance protein	0.0021	0.019	0.019
Trypanosoma brucei	multidrug resistance protein E	0.0033	0.3399	0.6364
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0038	0.4752	0.4752
Trypanosoma cruzi	trans-sialidase, putative	0.003	0.2679	0.4936
Echinococcus granulosus	multidrug resistance protein 1	0.0038	0.4752	0.4752
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0058	1	1
Leishmania major	ABC-thiol transporter	0.0033	0.3399	0.3271
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0033	0.3399	0.3399
Brugia malayi	multidrug resistance related protein 1	0.0033	0.3399	0.3399

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 1.3 uM	Antitubercular activity against Mycobacterium tuberculosis	ChEMBL.	19900810

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: CHEMBL610477

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 915213