TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 612.1 | Formula: C28H30ClN7O5S
H donors: 0 H acceptors: 5 LogP: 5.43 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc(cc1)C(=O)N(C(C)(C)C)N(C(=O)c1ccccc1)SN1CCN(/C/1=N/[N+](=O)[O-])Cc1ccc(nc1)Cl
InChi: 1S/C28H30ClN7O5S/c1-28(2,3)34(25(37)22-11-13-23(41-4)14-12-22)35(26(38)21-8-6-5-7-9-21)42-33-17-16-32(27(33)31-36(39)40)19-20-10-15-24(29)30-18-20/h5-15,18H,16-17,19H2,1-4H3/b31-27-
InChiKey: APPNJENDJRFKCY-QVTSOHHYSA-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
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0015	0.0015	0.0017
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0016	0.0016	0.0015
Mycobacterium tuberculosis	Probable reductase	0.0106	0.0236	0.0221
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0087	0.0087
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0046	0.009	0.0212
Mycobacterium ulcerans	dihydroorotate dehydrogenase 2	0.4075	1	1
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0106	0.0236	0.0221
Loa Loa (eye worm)	RecQ helicase	0.0019	0.0024	0.0392
Wolbachia endosymbiont of Brugia malayi	dihydroorotate dehydrogenase 2	0.4075	1	1
Echinococcus granulosus	GPCR family 2	0.0015	0.0015	0.0017
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0016	0.0016	0.0015
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.1591	0.3891	0.9973
Schistosoma mansoni	hypothetical protein	0.0015	0.0015	0.0015
Trichomonas vaginalis	glucosylceramidase, putative	0.0166	0.0384	0.0948
Schistosoma mansoni	blooms syndrome DNA helicase	0.001	0.0001	0.0001
Mycobacterium tuberculosis	Probable dehydrogenase	0.0106	0.0236	0.0221
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0019	0.0024	0.0023
Loa Loa (eye worm)	thioredoxin reductase	0.0046	0.009	0.1498
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0015	0.0015	0.0009
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0253	0.0598	1
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.0019	0.0024	0.0043
Plasmodium falciparum	dihydroorotate dehydrogenase	0.4075	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0166	0.0384	0.0948
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0019	0.0024	0.0019
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0106	0.0236	0.0221
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.1596	0.3901	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0117	0.0265	0.025
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0016	0.0016	0.0015
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0016	0.0016	0.0015
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0024	0.0392
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0016	0.0016	0.0016
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.1596	0.3901	1
Mycobacterium tuberculosis	Probable dihydroorotate dehydrogenase PyrD	0.4075	1	1
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.1591	0.3891	0.9973
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.1591	0.3891	0.9973
Trypanosoma brucei	dihydroorotate dehydrogenase (fumarate)	0.4075	1	1
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0016	0.0016	0.5
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0016	0.0016	0.0015
Echinococcus granulosus	thioredoxin glutathione reductase	0.0046	0.009	0.0212
Mycobacterium tuberculosis	Probable oxidoreductase	0.0117	0.0265	0.025
Brugia malayi	Thioredoxin reductase	0.0046	0.009	0.0085
Leishmania major	trypanothione reductase	0.0046	0.009	0.0074
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.4075	1	1
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.0008	0.0008
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.1596	0.3901	1
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.1596	0.3901	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0087	0.0203
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0016	0.0016	0.0021
Schistosoma mansoni	hypothetical protein	0.0015	0.0015	0.0015
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0019	0.0024	0.0008
Brugia malayi	Zinc finger, C2H2 type family protein	0.1591	0.3891	0.3887
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0087	0.0087
Trypanosoma brucei	trypanothione reductase	0.0046	0.009	0.0074
Echinococcus granulosus	bloom syndrome protein	0.0019	0.0024	0.0043
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.1596	0.3901	1
Toxoplasma gondii	dihydroorotate dehydrogenase reveal, putative	0.4075	1	1
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.0019	0.0024	0.0043
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.005	0.01	0.0237
Echinococcus multilocularis	bloom syndrome protein	0.0019	0.0024	0.0043
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0087	0.1436
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0016	0.0016	0.0016
Entamoeba histolytica	recQ family DNA helicase	0.001	0.0001	0.0002
Trichomonas vaginalis	glucosylceramidase, putative	0.0253	0.0598	0.1498
Schistosoma mansoni	hypothetical protein	0.0015	0.0015	0.0015
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.001	0.0001	0.0001
Brugia malayi	glutathione reductase	0.0046	0.009	0.0085
Trypanosoma brucei	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0019	0.0024	0.0008
Plasmodium falciparum	glutathione reductase	0.0046	0.009	0.0074
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0097	0.0091
Trichomonas vaginalis	glucosylceramidase, putative	0.0166	0.0384	0.0948
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0019	0.0024	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0059	0.0966
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0117	0.0265	0.025
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0016	0.0016	0.0016
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.0008	0.0008
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0015	0.0015	0.0229
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0253	0.0598	0.0593
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0097	0.0091
Leishmania major	dihydroorotate dehydrogenase	0.4075	1	1
Trichomonas vaginalis	dihydropyrimidine dehydrogenase, putative	0.1591	0.3891	0.9973
Trypanosoma cruzi	trypanothione reductase, putative	0.0046	0.009	0.0089
Brugia malayi	Dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.4075	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0175	0.0406	0.1005
Trichomonas vaginalis	glucosylceramidase, putative	0.0166	0.0384	0.0948
Entamoeba histolytica	dihydropyrimidine dehydrogenase, putative	0.1596	0.3901	1
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.0019	0.0024	0.0392
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0106	0.0236	0.0221
Plasmodium vivax	dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.4075	1	1
Plasmodium vivax	glutathione reductase, putative	0.0046	0.009	0.009
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0087	0.0087
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.005	0.01	0.0237
Giardia lamblia	Sgs1 DNA helicase, putative	0.0019	0.0024	1
Plasmodium falciparum	ATP-dependent DNA helicase Q1	0.0019	0.0024	0.0008
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0087	0.0081
Toxoplasma gondii	NADPH-glutathione reductase	0.0016	0.0016	0.0016
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0016	0.0016	0.0015
Loa Loa (eye worm)	glutathione reductase	0.0046	0.009	0.1498
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0087	0.0203
Trichomonas vaginalis	DNA helicase recq, putative	0.0019	0.0024	0.0021
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0046	0.009	0.0074
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0106	0.0236	0.0221
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0016	0.0016	0.001
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0008	0.0115
Trichomonas vaginalis	glucosylceramidase, putative	0.0175	0.0406	0.1005
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0019	0.0024	0.0024
Trichomonas vaginalis	glucosylceramidase, putative	0.0253	0.0598	0.1498
Trichomonas vaginalis	glucosylceramidase, putative	0.0166	0.0384	0.0948
Treponema pallidum	NADH oxidase	0.0016	0.0016	1
Toxoplasma gondii	thioredoxin reductase	0.0046	0.009	0.009
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.4075	1	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0001	0.00000000032932
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0016	0.0016	0.0015
Brugia malayi	Latrophilin receptor protein 2	0.0015	0.0015	0.0009
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.0008	0.0008
Plasmodium vivax	thioredoxin reductase, putative	0.0046	0.009	0.009
Trichomonas vaginalis	glucosylceramidase, putative	0.0166	0.0384	0.0948
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0019	0.0024	0.0019
Onchocerca volvulus	Glucosylceramidase homolog	0.0166	0.0384	0.5
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0097	0.1602
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0016	0.0016	0.0021
Brugia malayi	Bloom's syndrome protein homolog	0.0019	0.0024	0.0019
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0097	0.1602
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0015	0.0015	0.0017
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.0019	0.0024	0.0043
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0015	0.0015	0.0017
Trichomonas vaginalis	glucosylceramidase, putative	0.0253	0.0598	0.1498
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.1596	0.3901	1
Leishmania major	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0019	0.0024	0.0008
Echinococcus multilocularis	GPCR, family 2	0.0015	0.0015	0.0017
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0015	0.0229
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0087	0.0203
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0016	0.0016	0.0016
Schistosoma mansoni	hypothetical protein	0.0015	0.0015	0.0015
Trichomonas vaginalis	glucosylceramidase, putative	0.0253	0.0598	0.1498
Schistosoma mansoni	voltage-gated potassium channel	0.0044	0.0086	0.0086
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.0008	0.0008
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0087	0.0203
Trypanosoma cruzi	dihydroorotate dehydrogenase (fumarate), putative	0.4075	1	1
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.1591	0.3891	0.389
Trichomonas vaginalis	DNA helicase recq1, putative	0.0019	0.0024	0.0021
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0059	0.0053
Trichomonas vaginalis	glucosylceramidase, putative	0.0253	0.0598	0.1498
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0015	0.0015	0.0017
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0013	0.0008	0.0002
Schistosoma mansoni	DNA helicase recq5	0.0019	0.0024	0.0024
Schistosoma mansoni	hypothetical protein	0.0033	0.0059	0.0059
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0016	0.0016	0.0015
Schistosoma mansoni	DNA helicase recq1	0.0019	0.0024	0.0024
Trichomonas vaginalis	DNA helicase recq, putative	0.0019	0.0024	0.0021
Mycobacterium leprae	Probable dihydroorotate dehydrogenase PyrD	0.4075	1	1
Schistosoma mansoni	dihydroorotate dehydrogenase	0.4075	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0253	0.0598	0.1498
Plasmodium falciparum	thioredoxin reductase	0.0046	0.009	0.0074
Trichomonas vaginalis	glucosylceramidase, putative	0.0166	0.0384	0.0948
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.001	0.0001	0.0001
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.0019	0.0024	0.0043
Entamoeba histolytica	recQ family helicase, putative	0.0019	0.0024	0.0062
Trypanosoma cruzi	trypanothione reductase, putative	0.0016	0.0016	0.0015
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0117	0.0265	0.003

Activities

No activities found for this compound.

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: CHEMBL2228426

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 1812120