TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 515.905 | Formula: C26H18ClN5O5
H donors: 3 H acceptors: 5 LogP: 5.29 Rotable bonds: 4
Rule of 5 violations (Lipinski): 2
SMILES: Clc1ccc2c(c1)C(C(=O)N2)(c1c(C)[nH]c2c1cc(cc2)[N+](=O)[O-])c1c(C)[nH]c2c1cc(cc2)[N+](=O)[O-]
InChi: 1S/C26H18ClN5O5/c1-12-23(17-10-15(31(34)35)4-7-20(17)28-12)26(19-9-14(27)3-6-22(19)30-25(26)33)24-13(2)29-21-8-5-16(32(36)37)11-18(21)24/h3-11,28-29H,1-2H3,(H,30,33)
InChiKey: WHZINFSZFRIHLB-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
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0119	0.0563	0.0213
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.018	0.1259	0.1259
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0619	0.6218	0.6078
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.032	0.2835	0.2569
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0139	0.0796	0.0796
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0709	0.7238	0.7135
Trichomonas vaginalis	PIKK family atypical protein kinase	0.032	0.2835	0.2569
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0953	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0514	0.5032	0.4848
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0564	0.5598	0.5434
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0709	0.7238	0.7135
Trichomonas vaginalis	PIKK family atypical protein kinase	0.057	0.5661	0.55
Trichomonas vaginalis	conserved hypothetical protein	0.0201	0.1492	0.1176
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0709	0.7238	0.7135
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0953	1	1
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0201	0.1492	0.1733
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0759	0.7803	0.6934
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0953	1	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.018	0.1259	0.1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.032	0.2835	0.2835
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0101	0.0358	0.0072
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.018	0.1259	0.1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0953	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0758	0.7794	0.7712
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0451	0.4318	0.4107
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0953	1	1
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0953	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0139	0.0796	0.0455
Trichomonas vaginalis	PIKK family atypical protein kinase	0.032	0.2835	0.2569
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0953	1	1
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0953	1	1
Loa Loa (eye worm)	hypothetical protein	0.0194	0.1417	0.1163
Toxoplasma gondii	FATC domain-containing protein	0.018	0.1259	0.1397
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0814	0.8424	0.8365
Entamoeba histolytica	protein kinase rad3, putative	0.018	0.1259	0.1259
Schistosoma mansoni	hypothetical protein	0.0139	0.0796	0.0796
Trypanosoma cruzi	target of rapamycin kinase 3	0.0759	0.7803	0.7803
Loa Loa (eye worm)	phosphatidylinositol 3	0.032	0.2835	0.2623
Echinococcus granulosus	serine protein kinase ATM	0.018	0.1259	0.1259
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0758	0.7794	0.7712
Brugia malayi	FAT domain containing protein	0.0139	0.0796	0.0524
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0515	0.5041	0.4857
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0639	0.6451	0.6319
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0709	0.7238	0.7135
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.018	0.1259	0.1259
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0709	0.7238	1
Echinococcus multilocularis	serine protein kinase ATM	0.018	0.1259	0.1259
Giardia lamblia	GTOR	0.0953	1	0.5
Entamoeba histolytica	protein kinase, putative	0.0101	0.0358	0.0358
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0515	0.5041	0.4857
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0709	0.7238	0.7135
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0709	0.7238	0.7135
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0796	0.0524
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0515	0.5041	0.4857
Trichomonas vaginalis	PIKK family atypical protein kinase	0.018	0.1259	0.0934
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0953	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0709	0.7238	0.7135
Loa Loa (eye worm)	hypothetical protein	0.018	0.1259	0.1
Entamoeba histolytica	hypothetical protein	0.018	0.1259	0.1259
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0758	0.7794	0.7712
Trichomonas vaginalis	PIKK family atypical protein kinase	0.018	0.1259	0.0934
Trichomonas vaginalis	conserved hypothetical protein	0.0119	0.0563	0.0213
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0139	0.0796	0.0796
Trichomonas vaginalis	PIKK family atypical protein kinase	0.057	0.5661	0.55
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0514	0.5032	0.4848
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0953	1	1
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0759	0.7803	0.7722
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0515	0.5041	0.4857
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0758	0.7794	0.7712
Entamoeba histolytica	protein kinase, putative	0.0101	0.0358	0.0358
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0564	0.5598	0.5434
Loa Loa (eye worm)	hypothetical protein	0.0201	0.1492	0.124
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.032	0.2835	0.2623
Entamoeba histolytica	protein kinase, putative	0.0094	0.0288	0.0288
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.018	0.1259	0.1259
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.018	0.1259	0.0934
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0514	0.5032	0.4848
Trichomonas vaginalis	PIKK family atypical protein kinase	0.032	0.2835	0.2569
Trichomonas vaginalis	PIKK family atypical protein kinase	0.057	0.5661	0.55
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.032	0.2835	0.2835
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.032	0.2835	0.2835
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0953	1	1
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.018	0.1259	0.1259
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0953	1	1
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0396	0.3698	0.3464
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0953	1	1
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.018	0.1259	0.1259
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0119	0.0563	0.0563
Schistosoma mansoni	fkbp-rapamycin associated protein	0.018	0.1259	0.1259
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.032	0.2835	0.2835
Trichomonas vaginalis	PIKK family atypical protein kinase	0.032	0.2835	0.2569
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.032	0.2835	0.2569
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0563	0.0284
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.018	0.1259	0.1259
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0758	0.7794	0.7712
Brugia malayi	Protein kinase domain containing protein	0.0101	0.0358	0.0072
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0256	0.2112	0.182
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0953	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.018	0.1259	0.0934
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0953	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.032	0.2835	0.2569
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.032	0.2835	0.2835

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 10.05 uM	Cytotoxicity against human MDA-MB-231 cells after 48 hrs by MTT assay	ChEMBL.	22386528
IC50 (functional)	= 69.4 uM	Cytotoxicity against human A549 cells after 48 hrs by MTT assay	ChEMBL.	22386528

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	22386528

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: CHEMBL2011866

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1632765