TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1047.2 | Formula: C52H46N4O12S4
H donors: 2 H acceptors: 10 LogP: 9.01 Rotable bonds: 16
Rule of 5 violations (Lipinski): 2
SMILES: CCOS(=O)(=O)c1ccc(cc1)/C/1=C\2/C=CC(=N2)/C(=c\2/cc/c(=C(/C3=N/C(=C(\c4[nH]c1cc4)/c1ccc(cc1)S(=O)(=O)OCC)/C=C3)\c1ccc(cc1)S(=O)(=O)OCC)/[nH]2)/c1ccc(cc1)S(=O)(=O)OCC
InChi: 1S/C52H46N4O12S4/c1-5-65-69(57,58)37-17-9-33(10-18-37)49-41-25-27-43(53-41)50(34-11-19-38(20-12-34)70(59,60)66-6-2)45-29-31-47(55-45)52(36-15-23-40(24-16-36)72(63,64)68-8-4)48-32-30-46(56-48)51(44-28-26-42(49)54-44)35-13-21-39(22-14-35)71(61,62)67-7-3/h9-32,53,56H,5-8H2,1-4H3/b49-41-,49-42-,50-43-,50-45-,51-44-,51-46-,52-47-,52-48-
InChiKey: LCIXMELAVITKRN-RCOMQYLTSA-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	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0258	0.1374	0.0935
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0677	0.5462	0.5354
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0617	0.4879	0.4757
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0218	0.0989	0.0531
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0218	0.0989	0.0775
Entamoeba histolytica	hypothetical protein	0.0152	0.0337	0.0337
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0385	0.2614	0.2429
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.1142	1	1
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0172	0.0532	0.0306
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0684	0.5528	0.5421
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0617	0.4879	0.4757
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0172	0.0532	0.0532
Brugia malayi	FAT domain containing protein	0.0167	0.0484	0.0295
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0618	0.4888	0.4766
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.091	0.7735	0.6934
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0909	0.7726	0.7672
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0218	0.0989	0.0531
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0218	0.0989	0.0764
Echinococcus multilocularis	serine protein kinase ATM	0.0218	0.0989	0.081
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0909	0.7726	0.7672
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0142	0.0244	0.0012
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0218	0.0989	0.0775
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0618	0.4888	0.4766
Trichomonas vaginalis	conserved hypothetical protein	0.0142	0.0244	0.0012
Trichomonas vaginalis	PIKK family atypical protein kinase	0.085	0.7152	0.7085
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0218	0.0989	0.0764
Loa Loa (eye worm)	hypothetical protein	0.0142	0.0244	0.005
Trichomonas vaginalis	PIKK family atypical protein kinase	0.085	0.7152	0.7085
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.1142	1	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.1142	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0309	0.1869	0.1675
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0909	0.7726	0.7672
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0218	0.0989	0.081
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0167	0.0484	0.0295
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0385	0.2614	0.1803
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0385	0.2614	0.2467
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.1142	1	1
Entamoeba histolytica	protein kinase rad3, putative	0.0218	0.0989	0.0989
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0385	0.2614	0.2467
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0172	0.0532	0.0306
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0385	0.2614	0.2438
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0476	0.3503	0.279
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0385	0.2614	0.2467
Loa Loa (eye worm)	phosphatidylinositol 3	0.0238	0.1179	0.1003
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0172	0.0532	0.0306
Loa Loa (eye worm)	hypothetical protein	0.0243	0.1229	0.1055
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.1142	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0385	0.2614	0.2438
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0684	0.5528	0.5421
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0385	0.2614	0.1803
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0385	0.2614	0.2438
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0218	0.0989	0.081
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.1142	1	1
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.1142	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0167	0.0484	0.0257
Echinococcus granulosus	serine protein kinase ATM	0.0218	0.0989	0.081
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0385	0.2614	0.2429
Loa Loa (eye worm)	phosphatidylinositol 3	0.1142	1	1
Entamoeba histolytica	hypothetical protein	0.0218	0.0989	0.0989
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1142	1	1
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.1142	1	1
Trypanosoma cruzi	target of rapamycin kinase 3	0.091	0.7735	0.7679
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0258	0.1374	0.1202
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0258	0.1374	0.1202
Trichomonas vaginalis	PIKK family atypical protein kinase	0.085	0.7152	0.7085
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0684	0.5528	0.5421
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0677	0.5462	0.5354
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0617	0.4879	0.4757
Trichomonas vaginalis	PIKK family atypical protein kinase	0.085	0.7152	0.7085
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0743	0.6101	0.6009
Trichomonas vaginalis	conserved hypothetical protein	0.0243	0.1229	0.1021
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0152	0.0337	0.0337
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0167	0.0484	0.0295
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.1142	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0385	0.2614	0.2438
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0218	0.0989	0.0989
Trichomonas vaginalis	PIKK family atypical protein kinase	0.085	0.7152	0.7085
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0385	0.2614	0.2438
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0218	0.0989	0.081
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0218	0.0989	0.081
Toxoplasma gondii	target of rapamycin (TOR), putative	0.085	0.7152	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.085	0.7152	0.7085
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0618	0.4888	0.4766
Loa Loa (eye worm)	hypothetical protein	0.0167	0.0484	0.0295
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.1142	1	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0385	0.2614	0.2467
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.091	0.7735	0.7487
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0172	0.0532	0.0343
Loa Loa (eye worm)	hypothetical protein	0.0218	0.0989	0.081
Trichomonas vaginalis	PIKK family atypical protein kinase	0.085	0.7152	0.7085
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0767	0.6342	0.6254
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0172	0.0532	0.0295
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0618	0.4888	0.4766
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0909	0.7726	0.7672
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0218	0.0989	0.0775
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0243	0.1229	0.039
Giardia lamblia	GTOR	0.1142	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1142	1	1
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0385	0.2614	0.2238
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0172	0.0532	0.0295
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0976	0.8375	0.8336
Loa Loa (eye worm)	hypothetical protein	0.0232	0.1124	0.0947
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0542	0.4143	0.35
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0909	0.7726	0.7672
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1142	1	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.1142	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-5.09	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.751	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.606	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.5	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.5	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.5	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.5	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.5	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.5	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.5	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference

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

ChEMBL: CHEMBL1999628

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 1626779