TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 479.355 | Formula: C26H20Cl2N2O3
H donors: 1 H acceptors: 3 LogP: 6.77 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)n1nc(cc1c1ccc(c(c1)Cl)Cl)/C=C(\c1ccc(cc1)C)/C(=O)O
InChi: 1S/C26H20Cl2N2O3/c1-16-3-5-17(6-4-16)22(26(31)32)14-19-15-25(18-7-12-23(27)24(28)13-18)30(29-19)20-8-10-21(33-2)11-9-20/h3-15H,1-2H3,(H,31,32)/b22-14+
InChiKey: BXTHAGGDWOVEFQ-HYARGMPZSA-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
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0077	0.21	1
Entamoeba histolytica	hypothetical protein	0.0035	0	0.5
Brugia malayi	RNA binding protein	0.0063	0.1398	0.244
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0106	0.3576	0.8546
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0106	0.3576	0.354
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0137	0.5132	0.7442
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0118	0.4174	0.4142
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0077	0.21	0.5
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0051	0.076	0.0708
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0137	0.5132	0.7442
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0051	0.076	0.1102
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0077	0.21	0.3046
Brugia malayi	Thioredoxin reductase	0.0047	0.0562	0.0982
Echinococcus multilocularis	tar DNA binding protein	0.0063	0.1398	0.2027
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0047	0.0562	0.0816
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1398	0.2027
Plasmodium vivax	glutathione reductase, putative	0.0047	0.0562	0.2478
Onchocerca volvulus		0.0149	0.5727	1
Entamoeba histolytica	hypothetical protein	0.0035	0	0.5
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0077	0.21	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1398	0.2027
Schistosoma mansoni	hypothetical protein	0.0172	0.6895	1
Giardia lamblia	NAD-dependent histone deacetylase Sir2	0.013	0.4758	0.5
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0106	0.3576	0.354
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0037	0.0056	0.0097
Leishmania major	trypanothione reductase	0.0047	0.0562	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.069	0.1119
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.1398	0.2366
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0051	0.076	0.171
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0037	0.0056	0.0081
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0077	0.21	0.5
Echinococcus granulosus	peptidase Clp S14 family	0.0051	0.076	0.1102
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0137	0.5132	0.7442
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0137	0.5132	0.7442
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.1398	0.2366
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0056	0.0081
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.013	0.4758	1
Brugia malayi	glutathione reductase	0.0047	0.0562	0.0982
Brugia malayi	beta-lactamase	0.0037	0.0056	0.0097
Echinococcus granulosus	tar DNA binding protein	0.0063	0.1398	0.2027
Echinococcus granulosus	NAD dependent deacetylase sirtuin 1	0.013	0.4758	0.69
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0106	0.3576	0.354
Toxoplasma gondii	thioredoxin reductase	0.0047	0.0562	0.2478
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.013	0.4758	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.069	0.1205
Brugia malayi	beta-lactamase family protein	0.0037	0.0056	0.0097
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0077	0.21	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0137	0.5132	0.7442
Schistosoma mansoni	peptidase Clp (S14 family)	0.0077	0.21	0.3046
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0137	0.5132	0.895
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0077	0.21	1
Entamoeba histolytica	hypothetical protein	0.0035	0	0.5
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0077	0.21	0.4964
Loa Loa (eye worm)	hypothetical protein	0.0049	0.069	0.1119
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.013	0.4758	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0137	0.5132	0.7442
Loa Loa (eye worm)	hypothetical protein	0.013	0.4758	0.8291
Echinococcus granulosus	geminin	0.0172	0.6895	1
Schistosoma mansoni	chromatin regulatory protein sir2	0.013	0.4758	0.69
Brugia malayi	TAR-binding protein	0.0063	0.1398	0.244
Loa Loa (eye worm)	hypothetical protein	0.0077	0.21	0.3605
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1398	0.2027
Echinococcus granulosus	beta LACTamase domain containing family member	0.0037	0.0056	0.0081
Brugia malayi	RNA recognition motif domain containing protein	0.0063	0.1398	0.244
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1398	0.2027
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0077	0.21	1
Plasmodium vivax	thioredoxin reductase, putative	0.0047	0.0562	0.2478
Loa Loa (eye worm)	hypothetical protein	0.0149	0.5727	1
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0118	0.4174	0.4142
Brugia malayi	beta-lactamase family protein	0.0037	0.0056	0.0097
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.013	0.4758	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0047	0.0562	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0137	0.5132	0.896
Loa Loa (eye worm)	RNA binding protein	0.0063	0.1398	0.2366
Loa Loa (eye worm)	hypothetical protein	0.0113	0.3897	0.6773
Loa Loa (eye worm)	thioredoxin reductase	0.0047	0.0562	0.0894
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0047	0.0562	0.051
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0118	0.4174	1
Brugia malayi	NAD-dependent deacetylase SIRT1	0.013	0.4758	0.8308
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0051	0.076	0.0708
Mycobacterium tuberculosis	Probable dehydrogenase	0.0106	0.3576	0.354
Echinococcus multilocularis	geminin	0.0172	0.6895	1
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0077	0.21	1
Echinococcus multilocularis	NAD dependent deacetylase sirtuin 1	0.013	0.4758	0.69
Entamoeba histolytica	hypothetical protein	0.0035	0	0.5
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0077	0.21	1
Brugia malayi	Probable ClpP-like protease	0.0077	0.21	0.3668
Echinococcus granulosus	thioredoxin glutathione reductase	0.0047	0.0562	0.0816
Trypanosoma brucei	trypanothione reductase	0.0047	0.0562	1
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0106	0.3576	0.354
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0077	0.21	1
Loa Loa (eye worm)	glutathione reductase	0.0047	0.0562	0.0894
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0056	0.0081
Schistosoma mansoni	hypothetical protein	0.0172	0.6895	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0137	0.5132	0.7442
Mycobacterium tuberculosis	Probable oxidoreductase	0.0118	0.4174	0.4142
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.069	0.1205
Mycobacterium tuberculosis	Probable reductase	0.0106	0.3576	0.354
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0077	0.21	0.3046
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1398	0.2027
Brugia malayi	hypothetical protein	0.0149	0.5727	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Stabilty	= 80 %	Stability of the compound in solution at 0.01 mg/ml, pH 11 after 3 days	ChEMBL.	17933530
Stabilty	= 80 %	Stability of the compound in solution at 1 mg/ml, pH 11 after 3 days	ChEMBL.	17933530

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 501145