TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 588.594 | Formula: C27H24N8O6S
H donors: 5 H acceptors: 6 LogP: 5.09 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: Cc1ccc(c(c1)S(=O)(=O)O)/N=N/c1c(N)c(/N=N/c2ccc(cc2)/N=N/c2ccc(c(c2)C(=O)O)O)cc(c1N)C
InChi: 1S/C27H24N8O6S/c1-14-3-9-20(23(11-14)42(39,40)41)33-35-26-24(28)15(2)12-21(25(26)29)34-31-17-6-4-16(5-7-17)30-32-18-8-10-22(36)19(13-18)27(37)38/h3-13,36H,28-29H2,1-2H3,(H,37,38)(H,39,40,41)/b32-30+,34-31+,35-33+
InChiKey: YQRCCACEVOHSDF-JYZMYSRCSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	PH domain and leucine rich repeat protein phosphatase 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trichomonas vaginalis	protein phosphatase type 2C, putative	Get druggable targets OG5_129710	All targets in OG5_129710
Candida albicans	similar to S. cerevisiae CYR1 (YJL005W) adenylate cyclase	Get druggable targets OG5_129710	All targets in OG5_129710
Trichomonas vaginalis	protein phosphatase 2C, putative	Get druggable targets OG5_129710	All targets in OG5_129710
Trichomonas vaginalis	protein phosphatase 2C delta isoform, putative	Get druggable targets OG5_129710	All targets in OG5_129710
Candida albicans	similar to S. cerevisiae CYR1 (YJL005W) adenylate cyclase	Get druggable targets OG5_129710	All targets in OG5_129710
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129710	All targets in OG5_129710
Entamoeba histolytica	leucine rich repeat / protein phosphatase 2C domain containing protein	Get druggable targets OG5_129710	All targets in OG5_129710
Candida albicans	hypothetical protein	Get druggable targets OG5_129710	All targets in OG5_129710
Candida albicans	similar to S. cerevisiae CYR1 (YJL005W) adenylate cyclase	Get druggable targets OG5_129710	All targets in OG5_129710

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	zinc finger protein	0.0023	0.0193	0.0891
Loa Loa (eye worm)	hypothetical protein	0.0054	0.1426	0.1535
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0773	0.0514
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0773	0.357
Loa Loa (eye worm)	hypothetical protein	0.0044	0.1041	0.1087
Schistosoma mansoni	bromodomain containing protein	0.0073	0.2165	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.0773	0.0514
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0773	0.0775
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0773	0.0775
Echinococcus granulosus	histone lysine methyltransferase setb	0.0054	0.1426	0.7
Echinococcus multilocularis	zinc finger protein	0.0023	0.0193	0.0592
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0054	0.1426	0.6587
Entamoeba histolytica	hypothetical protein	0.0041	0.0933	0.1452
Onchocerca volvulus		0.0037	0.0773	0.0125
Mycobacterium leprae	Probable lipase LipE	0.0037	0.0773	0.5
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0034	0.0657	0.3001
Schistosoma mansoni	methyl-cpg binding protein mbd	0.002	0.0079	0.0366
Trypanosoma cruzi	T-complex protein 1, beta subunit, putative	0.0025	0.0273	0.3529
Trichomonas vaginalis	protein phosphatase 2C, putative	0.014	0.482	0.4675
Mycobacterium ulcerans	hypothetical protein	0.0037	0.0773	0.5
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0033	0.0607	0.2743
Brugia malayi	Pre-SET motif family protein	0.0239	0.8702	1
Brugia malayi	hypothetical protein	0.0152	0.5283	0.5943
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1234	0.1312
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0773	0.0775
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0773	0.0775
Trypanosoma brucei	hypothetical protein, conserved	0.0037	0.0773	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0041	0.0931	0.4427
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0238	0.866	1
Echinococcus granulosus	zinc finger protein	0.0023	0.0193	0.0592
Onchocerca volvulus		0.0037	0.0773	0.0125
Brugia malayi	beta-lactamase family protein	0.0037	0.0773	0.0594
Trichomonas vaginalis	set domain proteins, putative	0.0273	1	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0037	0.0773	0.3605
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0034	0.0657	0.7675
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.0773	0.0514
Mycobacterium ulcerans	beta-lactamase	0.0037	0.0773	0.5
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0041	0.0933	0.4437
Loa Loa (eye worm)	hypothetical protein	0.014	0.4812	0.5474
Trichomonas vaginalis	protein phosphatase 2C delta isoform, putative	0.014	0.482	0.4675
Plasmodium vivax	SET domain protein, putative	0.0034	0.0657	0.7675
Loa Loa (eye worm)	hypothetical protein	0.0081	0.2501	0.2786
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0773	0.0514
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0026	0.0327	0.1287
Trichomonas vaginalis	esterase, putative	0.0037	0.0773	0.0514
Schistosoma mansoni	chaperonin containing t-complex protein 1 beta subunit tcpb	0.0025	0.0273	0.126
Schistosoma mansoni	transcription factor LCR-F1	0.0041	0.0933	0.431
Loa Loa (eye worm)	hypothetical protein	0.0047	0.1148	0.1211
Onchocerca volvulus		0.0152	0.5283	0.4951
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0026	0.0327	0.151
Mycobacterium ulcerans	lipase LipD	0.0037	0.0773	0.5
Brugia malayi	PHD-finger family protein	0.0029	0.0434	0.0191
Schistosoma mansoni	methyl-cpg binding protein mbd	0.002	0.0079	0.0366
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0773	0.0514
Onchocerca volvulus		0.0037	0.0773	0.0125
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0034	0.0657	0.3033
Entamoeba histolytica	hypothetical protein	0.0041	0.0933	0.1452
Trichomonas vaginalis	protein phosphatase type 2C, putative	0.014	0.482	0.4675
Loa Loa (eye worm)	PHD-finger family protein	0.0024	0.0241	0.0156
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0773	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0773	1
Schistosoma mansoni	hypothetical protein	0.0041	0.0933	0.431
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0037	0.0773	0.5
Schistosoma mansoni	hypothetical protein	0.0024	0.0241	0.1112
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0069	0.2004	1
Giardia lamblia	TCP-1 chaperonin subunit beta	0.0025	0.0273	0.5
Entamoeba histolytica	leucine rich repeat / protein phosphatase 2C domain containing protein	0.014	0.482	1
Echinococcus granulosus	fetal alzheimer antigen falz	0.0026	0.0327	0.1287
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0037	0.0773	0.3605
Echinococcus granulosus	chaperonin containing TCP1 subunit 2 beta	0.0025	0.0273	0.1006
Trypanosoma brucei	T-complex protein 1, beta subunit, putative	0.0025	0.0273	0.3529
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0773	0.0775
Leishmania major	T-complex protein 1, beta subunit, putative	0.0025	0.0273	0.3529
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0054	0.1426	0.7
Mycobacterium leprae	conserved hypothetical protein	0.0037	0.0773	0.5
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0773	0.0775
Entamoeba histolytica	hypothetical protein	0.0041	0.0933	0.1452
Schistosoma mansoni	chaperonin containing t-complex protein 1 beta subunit tcpb	0.0025	0.0273	0.126
Schistosoma mansoni	chaperonin containing t-complex protein 1 beta subunit tcpb	0.0025	0.0273	0.126
Leishmania major	hypothetical protein, conserved	0.0037	0.0773	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0037	0.0773	0.0775
Echinococcus multilocularis	chaperonin containing TCP1, subunit 2 (beta)	0.0025	0.0273	0.1006
Brugia malayi	Pre-SET motif family protein	0.0034	0.0657	0.0456
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0069	0.2004	1
Loa Loa (eye worm)	hypothetical protein	0.0152	0.5283	0.6022
Brugia malayi	hypothetical protein	0.0041	0.0933	0.0783
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0034	0.0657	0.3033
Loa Loa (eye worm)	T-complex protein 1	0.0025	0.0273	0.0193
Plasmodium falciparum	T-complex protein 1 subunit beta	0.0025	0.0273	0.5
Brugia malayi	Bromodomain containing protein	0.0086	0.2694	0.2873
Brugia malayi	beta-lactamase family protein	0.0037	0.0773	0.0594
Brugia malayi	beta-lactamase	0.0037	0.0773	0.0594
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0041	0.0931	0.4427
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0239	0.8702	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0054	0.1426	0.6587
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0773	0.357
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0041	0.0933	0.4437
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0037	0.0773	0.0594
Mycobacterium ulcerans	esterase/lipase LipP	0.0037	0.0773	0.5
Toxoplasma gondii	ABC1 family protein	0.0037	0.0773	1
Loa Loa (eye worm)	beta-lactamase	0.0037	0.0773	0.0775
Plasmodium vivax	hypothetical protein, conserved	0.0037	0.0773	1
Entamoeba histolytica	hypothetical protein	0.0041	0.0933	0.1452
Brugia malayi	Bromodomain containing protein	0.0044	0.1038	0.0908

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 10 uM	Inhibition of PHLPP2 phosphatase domain expressed in Escherichia coli	ChEMBL.	20836557

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: CHEMBL1269665

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1250646