TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 572.034 | Formula: C29H22ClN5O4S
H donors: 1 H acceptors: 4 LogP: 6.15 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc(cc(c1OC)OC)c1cc(nc2n1nc(c2)c1ccccc1)C(=O)Nc1nc2c(s1)cc(cc2)Cl
InChi: 1S/C29H22ClN5O4S/c1-37-23-11-17(12-24(38-2)27(23)39-3)22-14-21(28(36)33-29-32-19-10-9-18(30)13-25(19)40-29)31-26-15-20(34-35(22)26)16-7-5-4-6-8-16/h4-15H,1-3H3,(H,32,33,36)
InChiKey: WUVKPBBIGNALFU-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
Echinococcus multilocularis	Ankyrin	0.0011	0.00000034796	0.00000034796
Schistosoma mansoni	tankyrase	0.0011	0.00000034796	0.00000034796
Trichomonas vaginalis	ankyrin repeat domain protein, putative	0.0011	0.00000034796	0.00000035021
Entamoeba histolytica	ankyrin repeat protein, putative	0.0011	0.00000034796	0.00000034796
Trichomonas vaginalis	ankyrin, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	ankyrin repeat domain protein, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	2-5A-dependent ribonuclease, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	ankyrin repeat and sam domain-containing protein, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	cortactin-binding protein, putative	0.0011	0.00000034796	0.00000035021
Giardia lamblia	Ankyrin 1	0.0011	0.00000034796	0.0001
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0011	0.00000034796	0.00000035021
Giardia lamblia	Kinase, NEK	0.0012	0.0064	1
Giardia lamblia	Protein 21.1	0.0011	0.00000034796	0.0001
Trichomonas vaginalis	ankyrin 2,3/unc44, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	ankyrin repeat and FYVE domain containing protein, putative	0.0011	0.00000034796	0.00000035021
Onchocerca volvulus		0.0011	0.00000034796	0.5
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	ankyrin, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	ankyrin, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0011	0.00000034796	0.00000035021
Trypanosoma brucei	Ankyrin repeats (many copies), putative	0.0011	0.00000034796	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.00000034796	0.00000034796
Giardia lamblia	Kinase, NEK	0.0012	0.0064	1
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	26S proteasome non-ATPase regulatory subunit, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	ankyrin repeat-rich membrane-spanning protein, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	nf kappa B inhibitor I-kappa-B, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	multiple ankyrin repeats single kh domain protein, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	multiple ankyrin repeats single kh domain protein, putative	0.0011	0.00000034796	0.00000035021
Brugia malayi	Uncoordinated protein 44	0.0011	0.00000034796	0.00000034796
Brugia malayi	Patatin-like phospholipase family protein	0.0011	0.00000034796	0.00000034796
Trichomonas vaginalis	ankyrin, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	E3 ubiquitin protein ligase, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	2-5A-dependent ribonuclease, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	fetal globin-inducing factor, putative	0.0011	0.00000034796	0.00000035021
Toxoplasma gondii	rhoptry neck protein RON9	0.0011	0.00000034796	0.5
Trypanosoma cruzi	ankyrin repeat protein, putative	0.0011	0.00000034796	1
Trichomonas vaginalis	ankyrin repeat and FYVE domain containing protein, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	conserved hypothetical protein	0.0227	0.9936	1
Giardia lamblia	Protein 21.1	0.0011	0.00000034796	0.0001
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0011	0.00000034796	0.00000035021
Giardia lamblia	Kinase, NEK-frag	0.0012	0.0064	1
Loa Loa (eye worm)	IRE protein kinase	0.0228	1	1
Echinococcus granulosus	Ankyrin	0.0011	0.00000034796	0.00000034796
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	ion channel nompc, putative	0.0011	0.00000034796	0.00000035021
Brugia malayi	Leucine Rich Repeat family protein	0.0011	0.00000034796	0.00000034796
Trichomonas vaginalis	ankyrin repeat domain protein, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0011	0.00000034796	0.00000035021
Echinococcus granulosus	Ankyrin	0.0011	0.00000034796	0.00000034796
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0011	0.00000034796	0.00000035021
Echinococcus granulosus	26S proteasome non ATPase regulatory subunit 10	0.0011	0.00000034796	0.00000034796
Loa Loa (eye worm)	hypothetical protein	0.0011	0.00000034796	0.00000034796
Trichomonas vaginalis	fibronectin type 3 and ankyrin repeat domains, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	ankyrin 2,3/unc44, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	ankyrin, putative	0.0011	0.00000034796	0.00000035021
Schistosoma mansoni	phospholipase	0.0011	0.00000034796	0.00000034796
Echinococcus multilocularis	Ankyrin	0.0011	0.00000034796	0.00000034796
Schistosoma mansoni	serine/threonine protein kinase	0.0228	1	1
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0011	0.00000034796	0.00000035021
Echinococcus multilocularis	serine:threonine protein kinase:endoribonuclease	0.0228	1	1
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0011	0.00000034796	0.00000035021
Echinococcus multilocularis	26S proteasome non ATPase regulatory subunit 10	0.0011	0.00000034796	0.00000034796
Trichomonas vaginalis	ion channel nompc, putative	0.0011	0.00000034796	0.00000035021
Giardia lamblia	Kinase, NEK	0.0012	0.0064	1
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0011	0.00000034796	0.00000035021
Echinococcus multilocularis	tankyrase	0.0011	0.00000034796	0.00000034796
Schistosoma mansoni	ga binding protein beta chain (transcription factor e4tf1-47)	0.0011	0.00000034796	0.00000034796
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0011	0.00000034796	0.00000035021
Loa Loa (eye worm)	tnks protein	0.0011	0.00000034796	0.00000034796
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	ankyrin repeat-rich membrane-spanning protein, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	TKL family protein kinase	0.0012	0.0064	0.0065
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	conserved hypothetical protein	0.0011	0.00000034796	0.00000035021
Entamoeba histolytica	protein kinase, putative	0.0228	1	1
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	homeobox-containing protein wariai, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	ion channel nompc, putative	0.0011	0.00000034796	0.00000035021
Schistosoma mansoni	ankyrin 23/unc44	0.0011	0.00000034796	0.00000034796
Loa Loa (eye worm)	hypothetical protein	0.0011	0.00000034796	0.00000034796
Leishmania major	ankyrin/TPR repeat protein	0.0011	0.00000034796	1
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0011	0.00000034796	0.00000035021
Loa Loa (eye worm)	hypothetical protein	0.0011	0.00000034796	0.00000034796
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	ankyrin 2,3/unc44, putative	0.0011	0.00000034796	0.00000035021
Echinococcus granulosus	tankyrase	0.0011	0.00000034796	0.00000034796
Trichomonas vaginalis	ankyrin repeat domain-containing protein, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	ankyrin repeat domain protein, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	unc-44 ankyrins, putative	0.0011	0.00000034796	0.00000035021
Brugia malayi	Patatin-like phospholipase family protein	0.0011	0.00000034796	0.00000034796
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	serine threonine-protein kinase, putative	0.0227	0.9936	1
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	ankyrin repeat domain protein, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	mind bomb, putative	0.0011	0.00000034796	0.00000035021
Giardia lamblia	Kinase, NEK	0.0012	0.0064	1
Trichomonas vaginalis	sex-determining protein fem-1, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	ion channel nompc, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	2-5A-dependent ribonuclease, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	rolling pebbles, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	tankyrase, putative	0.0011	0.00000034796	0.00000035021
Toxoplasma gondii	ankyrin repeat-containing protein	0.0011	0.00000034796	0.5
Trichomonas vaginalis	unc-44 ankyrins, putative	0.0011	0.00000034796	0.00000035021
Entamoeba histolytica	protein kinase, putative	0.0228	1	1
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	unc-44 ankyrins, putative	0.0011	0.00000034796	0.00000035021
Loa Loa (eye worm)	hypothetical protein	0.0011	0.00000034796	0.00000034796
Trichomonas vaginalis	serine/threonine-protein kinase ripk4, putative	0.0011	0.00000034796	0.00000035021
Leishmania major	hypothetical protein, conserved	0.0011	0.00000034796	1
Schistosoma mansoni	26S proteasome subunit	0.0011	0.00000034796	0.00000034796
Echinococcus multilocularis	ankyrin repeat domain containing protein 6	0.0011	0.00000034796	0.00000034796
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	cask-interacting protein (caskin) 1,2, putative	0.0011	0.00000034796	0.00000035021
Echinococcus granulosus	serine:threonine protein kinase:endoribonuclease	0.0228	1	1
Trichomonas vaginalis	protein phosphatase 1 regulatory subunit 12B, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	inversin, putative	0.0011	0.00000034796	0.00000035021
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0011	0.00000034796	0.00000035021

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 18.19 uM	Cytotoxicity against human A549 cells after 48 hrs by MTT assay	ChEMBL.	23623491
IC50 (functional)	= 41.68 uM	Cytotoxicity against human ACHN cells after 48 hrs by MTT assay	ChEMBL.	23623491

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	23623491

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: CHEMBL2387494

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 1777195