TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 343.205 | Formula: C15H16Cl2N2O3
H donors: 1 H acceptors: 1 LogP: 2.93 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: CO[C@@H]1CC=C2[C@](O1)(C)CC(=O)N(N2)c1cc(Cl)cc(c1)Cl
InChi: 1S/C15H16Cl2N2O3/c1-15-8-13(20)19(11-6-9(16)5-10(17)7-11)18-12(15)3-4-14(21-2)22-15/h3,5-7,14,18H,4,8H2,1-2H3/t14-,15-/m0/s1
InChiKey: VCQQBOWKLYIDIT-GJZGRUSLSA-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
Schistosoma mansoni	serine/threonine protein kinase	0.0091	0.594	0.5827
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0016	0.0313	0.0075
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0091	0.594	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0045	0.2502	0.389
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0016	0.0313	0.0075
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.1725	0.1495
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0046	0.254	0.3025
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0016	0.0313	0.0075
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.2429	0.2218
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0104	0.6906	0.8844
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0091	0.594	1
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0016	0.0313	0.0186
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.1725	0.2565
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0016	0.0313	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.2429	0.3807
Loa Loa (eye worm)	thioredoxin reductase	0.0046	0.254	0.304
Loa Loa (eye worm)	MH2 domain-containing protein	0.0115	0.7736	1
Leishmania major	trypanothione reductase	0.0046	0.254	0.4003
Plasmodium falciparum	glutathione reductase	0.0046	0.254	1
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0016	0.0313	0.5
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0016	0.0313	0.0075
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0016	0.0313	0.0186
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0091	0.594	1
Treponema pallidum	NADH oxidase	0.0016	0.0313	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0045	0.2502	0.389
Mycobacterium tuberculosis	Probable dehydrogenase	0.0104	0.6906	0.8844
Trichomonas vaginalis	CAMK family protein kinase	0.0091	0.594	1
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0046	0.254	0.4003
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0016	0.0313	0.0075
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0016	0.0313	0.0075
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0016	0.0313	0.0075
Mycobacterium tuberculosis	Probable reductase	0.0104	0.6906	0.8844
Trypanosoma cruzi	trypanothione reductase, putative	0.0046	0.254	0.4003
Trypanosoma cruzi	trypanothione reductase, putative	0.0016	0.0313	0.0075
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0016	0.0313	0.5
Brugia malayi	Thioredoxin reductase	0.0046	0.254	0.3284
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0016	0.0313	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.2429	0.2218
Loa Loa (eye worm)	glutathione reductase	0.0046	0.254	0.304
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0016	0.0313	0.5
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0016	0.0313	0.0075
Toxoplasma gondii	thioredoxin reductase	0.0046	0.254	1
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0016	0.0313	0.0075
Trichomonas vaginalis	CAMK family protein kinase	0.0091	0.594	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0016	0.0313	0.0075
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0091	0.594	0.7594
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0016	0.0313	0.0075
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0016	0.0313	0.0186
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0016	0.0313	0.5
Mycobacterium tuberculosis	Probable oxidoreductase	0.0116	0.7773	1
Trichomonas vaginalis	CAMK family protein kinase	0.0091	0.594	1
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0016	0.0313	0.0056
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.2429	0.314
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0104	0.6906	0.8844
Brugia malayi	serine/threonine-protein kinase plk-2	0.0091	0.594	0.7678
Brugia malayi	isocitrate dehydrogenase	0.0015	0.0271	0.0351
Trypanosoma cruzi	polo-like protein kinase, putative	0.0091	0.594	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0016	0.0313	0.0075
Brugia malayi	hypothetical protein	0.0035	0.1725	0.223
Trypanosoma brucei	polo-like protein kinase	0.0091	0.594	1
Plasmodium falciparum	glutathione reductase	0.0016	0.0313	0.0186
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0016	0.0313	0.0075
Schistosoma mansoni	hypothetical protein	0.0035	0.1725	0.1495
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0116	0.7773	1
Trichomonas vaginalis	CAMK family protein kinase	0.0091	0.594	1
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0016	0.0313	0.0043
Schistosoma mansoni	kinase	0.0046	0.2592	0.2386
Loa Loa (eye worm)	transcription factor SMAD2	0.0115	0.7736	1
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0016	0.0313	0.0075
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0091	0.594	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.2429	0.2891
Brugia malayi	glutathione reductase	0.0046	0.254	0.3284
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0104	0.6906	0.8844
Giardia lamblia	Kinase, PLK	0.0091	0.594	1
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0091	0.594	1
Trypanosoma brucei	trypanothione reductase	0.0046	0.254	0.4003
Trichomonas vaginalis	CAMK family protein kinase	0.0091	0.594	1
Trichomonas vaginalis	CAMK family protein kinase	0.0091	0.594	1
Brugia malayi	Isocitrate dehydrogenase	0.0015	0.0271	0.0351
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.2429	0.2218
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0016	0.0313	0.0075
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.2429	0.3807
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0016	0.0313	0.0075
Plasmodium vivax	glutathione reductase, putative	0.0046	0.254	1
Plasmodium vivax	thioredoxin reductase, putative	0.0046	0.254	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.2429	0.3807
Trichomonas vaginalis	CAMK family protein kinase	0.0091	0.594	1
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0016	0.0313	0.0405
Echinococcus granulosus	thioredoxin glutathione reductase	0.0046	0.254	0.4003
Plasmodium falciparum	thioredoxin reductase	0.0046	0.254	1
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0016	0.0313	0.0186
Plasmodium falciparum	thioredoxin reductase	0.0016	0.0313	0.0186
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0104	0.6906	0.8844
Trypanosoma cruzi	polo-like protein kinase, putative	0.0091	0.594	1
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0016	0.0313	0.0186
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.1725	0.2565
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.2429	0.3807
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0116	0.7773	1
Toxoplasma gondii	NADPH-glutathione reductase	0.0016	0.0313	0.0186
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0016	0.0313	0.0075
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0016	0.0313	0.0075
Brugia malayi	MH2 domain containing protein	0.0115	0.7736	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0116	0.7773	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 17.48 uM	Growth inhibition of human A549 cells after 48 hrs by sulforhodamine B assay	ChEMBL.	20884086
IC50 (functional)	= 18.8 uM	Growth inhibition of human SK-BR-3 cells after 48 hrs by sulforhodamine B assay	ChEMBL.	20884086
IC50 (functional)	= 19.4 uM	Growth inhibition of human HCT116 cells after 48 hrs by sulforhodamine B assay	ChEMBL.	20884086
IC50 (functional)	= 20.2 uM	Growth inhibition of human SK-N-SH cells after 48 hrs by sulforhodamine B assay	ChEMBL.	20884086
IC50 (functional)	= 21.29 uM	Growth inhibition of human DU145 cells after 48 hrs by sulforhodamine B assay	ChEMBL.	20884086

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	20884086

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: CHEMBL1631238

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1467118