TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 525.493 | Formula: C27H26Cl2N4OS
H donors: 3 H acceptors: 2 LogP: 7.96 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: S=C(Nc1cc(Cl)ccc1Cl)NNC(=O)c1nc2ccccc2c(c1)C12CC3CC(C2)CC(C1)C3
InChi: 1S/C27H26Cl2N4OS/c28-18-5-6-21(29)23(10-18)31-26(35)33-32-25(34)24-11-20(19-3-1-2-4-22(19)30-24)27-12-15-7-16(13-27)9-17(8-15)14-27/h1-6,10-11,15-17H,7-9,12-14H2,(H,32,34)(H2,31,33,35)
InChiKey: YGHQQZLPQSXXQD-UHFFFAOYSA-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
Brugia malayi	von Willebrand factor type A domain containing protein	0.0298945	0.01712	0.0834703
Loa Loa (eye worm)	von Willebrand factor type A domain-containing protein	0.0298945	0.01712	0.0862976
Plasmodium vivax	hypothetical protein, conserved	0.0298945	0.01712	0.5
Onchocerca volvulus		0.0298945	0.01712	0.5
Onchocerca volvulus		0.0298945	0.01712	0.5
Plasmodium falciparum	thrombospondin-related anonymous protein	0.0298945	0.01712	0.5
Entamoeba histolytica	hypothetical protein, conserved	0.0298945	0.01712	0.5
Treponema pallidum	76K protein	0.0298945	0.01712	0.5
Loa Loa (eye worm)	hypothetical protein	0.0298945	0.01712	0.0862976
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.0298945	0.01712	1
Onchocerca volvulus		0.0298945	0.01712	0.5
Entamoeba histolytica	hypothetical protein, conserved	0.0298945	0.01712	0.5
Schistosoma mansoni	hypothetical protein	0.0298945	0.01712	0.0370942
Brugia malayi	von Willebrand factor type A domain containing protein	0.0298945	0.01712	0.0834703
Schistosoma mansoni	dihydropyridine-sensitive l-type calcium channel	0.319991	0.219208	0.503705
Onchocerca volvulus		0.0298945	0.01712	0.5
Schistosoma mansoni	hypothetical protein	0.338446	0.232064	0.533389
Echinococcus multilocularis	voltage dependent calcium channel subunit	1.44081	1	1
Brugia malayi	von Willebrand factor type A domain containing protein	0.0298945	0.01712	0.0834703
Brugia malayi	von Willebrand Factor	0.0298945	0.01712	0.0834703
Loa Loa (eye worm)	hypothetical protein	0.0298945	0.01712	0.0862976
Echinococcus granulosus	voltage dependent calcium channel subunit	0.658436	0.454978	0.454644
Echinococcus granulosus	voltage dependent calcium channel subunit	1.44081	1	1
Brugia malayi	von Willebrand factor type A domain containing protein	0.0298945	0.01712	0.0834703
Plasmodium falciparum	von Willebrand factor A domain-related protein	0.0298945	0.01712	0.5
Plasmodium falciparum	circumsporozoite- and TRAP-related protein	0.0298945	0.01712	0.5
Loa Loa (eye worm)	hypothetical protein	0.0298945	0.01712	0.0862976
Loa Loa (eye worm)	hypothetical protein	0.0298945	0.01712	0.0862976
Loa Loa (eye worm)	hypothetical protein	0.290096	0.198383	1
Loa Loa (eye worm)	CUTiclin-Like family member	0.0298945	0.01712	0.0862976
Treponema pallidum	hypothetical protein	0.0298945	0.01712	0.5
Brugia malayi	von Willebrand factor type A domain containing protein	0.0298945	0.01712	0.0834703
Loa Loa (eye worm)	hypothetical protein	0.0298945	0.01712	0.0862976
Onchocerca volvulus		0.0298945	0.01712	0.5
Brugia malayi	Zona pellucida-like domain containing protein	0.0298945	0.01712	0.0834703
Schistosoma mansoni	serine-rich repeat protein	0.338446	0.232064	0.533389
Brugia malayi	hypothetical protein	0.0298945	0.01712	0.0834703
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0298945	0.01712	0.0834703
Loa Loa (eye worm)	hypothetical protein	0.0298945	0.01712	0.0862976
Loa Loa (eye worm)	CUTiclin family member	0.0298945	0.01712	0.0862976
Schistosoma mansoni	hypothetical protein	0.0298945	0.01712	0.0370942
Plasmodium vivax	dynein-related AAA-type ATPase, putative	0.0298945	0.01712	0.5
Echinococcus multilocularis	collagen alpha 1(VII) chain	0.0298945	0.01712	0.0165181
Brugia malayi	Zona pellucida-like domain containing protein	0.0298945	0.01712	0.0834703
Brugia malayi	von Willebrand factor type A domain containing protein	0.0298945	0.01712	0.0834703
Brugia malayi	Cache domain containing protein	0.290096	0.198383	1
Loa Loa (eye worm)	hypothetical protein	0.0298945	0.01712	0.0862976
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0298945	0.01712	0.0834703
Entamoeba histolytica	elongation factor-2 kinase, putative	0.0298945	0.01712	0.5
Loa Loa (eye worm)	hypothetical protein	0.0298945	0.01712	0.0862976
Plasmodium vivax	circumsporozoite- and TRAP-related protein, putative	0.0298945	0.01712	0.5
Loa Loa (eye worm)	hypothetical protein	0.0298945	0.01712	0.0862976
Toxoplasma gondii	microneme protein MIC2	0.0298945	0.01712	0.5
Entamoeba histolytica	hypothetical protein	0.0298945	0.01712	0.5
Loa Loa (eye worm)	hypothetical protein	0.0298945	0.01712	0.0862976
Schistosoma mansoni	dihydropyridine-sensitive l-type calcium channel	0.628542	0.434153	1
Loa Loa (eye worm)	hypothetical protein	0.0298945	0.01712	0.0862976
Loa Loa (eye worm)	von Willebrand factor domain-containing protein	0.0298945	0.01712	0.0862976
Echinococcus granulosus	collagen alpha 1VII chain	0.0298945	0.01712	0.0165181
Plasmodium vivax	thrombospondin-related anonymous protein	0.0298945	0.01712	0.5
Echinococcus multilocularis	voltage dependent calcium channel subunit	0.658436	0.454978	0.454644
Loa Loa (eye worm)	hypothetical protein	0.0298945	0.01712	0.0862976
Plasmodium vivax	von Willebrand factor A domain-related protein, putative	0.0298945	0.01712	0.5
Loa Loa (eye worm)	hypothetical protein	0.0298945	0.01712	0.0862976
Brugia malayi	von Willebrand factor type A domain containing protein	0.0298945	0.01712	0.0834703
Onchocerca volvulus		0.0298945	0.01712	0.5
Toxoplasma gondii	von Willebrand factor type A domain-containing protein	0.0298945	0.01712	0.5
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.00619736	0.000611969	0.00308478
Loa Loa (eye worm)	hypothetical protein	0.0298945	0.01712	0.0862976
Brugia malayi	von Willebrand factor type A domain containing protein	0.0298945	0.01712	0.0834703
Onchocerca volvulus		0.0298945	0.01712	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 4.8	Antitubercular activity against Mycobacterium tuberculosis H37Rv strain by BACTEC 460 radiometric assay	ChEMBL.	25089809
Inhibition (functional)	= 43 %	Antitubercular activity against Mycobacterium tuberculosis H37Rv strain at 6.25 ug/ml by microplate alamar blue assay	ChEMBL.	25089809
MIC=>90 (functional)	= 6.25 ug ml-1	Antitubercular activity against Mycobacterium tuberculosis H37Rv strain by BACTEC 460 radiometric assay	ChEMBL.	25089809

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mycobacterium tuberculosis		25089809

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: CHEMBL3330947

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 928846