TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 587.582 | Formula: C25H32Cl2N4O4S2
H donors: 0 H acceptors: 4 LogP: 5.19 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: CN(CCCN(C(=O)c1ccc(cc1)S(=O)(=O)N1CC(C)OC(C1)C)c1sc2c(n1)c(Cl)ccc2)C.Cl
InChi: 1S/C25H31ClN4O4S2.ClH/c1-17-15-29(16-18(2)34-17)36(32,33)20-11-9-19(10-12-20)24(31)30(14-6-13-28(3)4)25-27-23-21(26)7-5-8-22(23)35-25;/h5,7-12,17-18H,6,13-16H2,1-4H3;1H
InChiKey: VAUQFXSOKDFBKE-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	multiple endocrine neoplasia I		No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	lysine (K)-specific methyltransferase 2A	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Neospora caninum	Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a	Get druggable targets OG5_130642	All targets in OG5_130642
Echinococcus granulosus	dnaJ subfamily B	Get druggable targets OG5_133913	All targets in OG5_133913
Toxoplasma gondii	histone lysine methyltransferase SET1	Get druggable targets OG5_130642	All targets in OG5_130642
Echinococcus multilocularis	dnaJ subfamily B	Get druggable targets OG5_133913	All targets in OG5_133913
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Schistosoma japonicum	ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma mansoni	mixed-lineage leukemia protein mll	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_133913	All targets in OG5_133913
Schistosoma japonicum	Menin, putative	Get druggable targets OG5_133913	All targets in OG5_133913

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Wolbachia endosymbiont of Brugia malayi	malate dehydrogenase	0.0449	0.7241	0.5
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.223	0.2215
Leishmania major	mitochondrial malate dehydrogenase	0.0214	0.3373	0.042
Schistosoma mansoni	L-lactate dehydrogenase	0.0449	0.7241	0.7241
Echinococcus multilocularis	GPCR, family 2	0.0019	0.0172	0.0172
Plasmodium falciparum	carbonic anhydrase	0.0334	0.535	0.5454
Loa Loa (eye worm)	histone methyltransferase	0.0011	0.0035	0.0015
Schistosoma mansoni	hypothetical protein	0.0019	0.0172	0.0172
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0074	0.1069	0.1069
Echinococcus granulosus	TGF beta signal transducer SmadC	0.001	0.002	0.002
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0334	0.535	0.5341
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0616	1	1
Echinococcus multilocularis	smad	0.001	0.002	0.002
Brugia malayi	CXXC zinc finger family protein	0.0035	0.0429	0.041
Trichomonas vaginalis	malate dehydrogenase, putative	0.022	0.3482	1
Schistosoma mansoni	cpg binding protein	0.0035	0.0429	0.0429
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0172	0.0152
Trypanosoma brucei	carbonic anhydrase-like protein	0.0616	1	1
Schistosoma mansoni	hypothetical protein	0.0041	0.0535	0.0535
Loa Loa (eye worm)	hypothetical protein	0.0334	0.535	0.5341
Echinococcus granulosus	carbonic anhydrase II	0.0616	1	1
Leishmania major	carbonic anhydrase-like protein	0.0616	1	1
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0616	1	1
Schistosoma mansoni	carbonic anhydrase-related	0.0334	0.535	0.535
Schistosoma mansoni	smad	0.001	0.002	0.002
Brugia malayi	Malate dehydrogenase, cytoplasmic	0.022	0.3482	0.3469
Schistosoma mansoni	carbonic anhydrase-related	0.0334	0.535	0.535
Echinococcus granulosus	lactate dehydrogenase protein	0.0449	0.7241	0.7241
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.0172	0.0172
Echinococcus multilocularis	carbonic anhydrase	0.0334	0.535	0.535
Onchocerca volvulus		0.0035	0.0429	0.5
Toxoplasma gondii	lactate dehydrogenase LDH1	0.0449	0.7241	1
Loa Loa (eye worm)	malate dehydrogenase	0.0214	0.3373	0.336
Trichomonas vaginalis	malate and lactate dehydrogenase, putative	0.022	0.3482	1
Schistosoma mansoni	L-lactate dehydrogenase	0.0196	0.3083	0.3083
Echinococcus granulosus	malate dehydrogenase	0.0214	0.3373	0.3373
Loa Loa (eye worm)	hypothetical protein	0.0449	0.7241	0.7236
Toxoplasma gondii	lactate dehydrogenase LDH2	0.0449	0.7241	1
Leishmania major	glycosomal malate dehydrogenase	0.0214	0.3373	0.042
Schistosoma mansoni	hypothetical protein	0.0019	0.0172	0.0172
Trichomonas vaginalis	malate dehydrogenase, putative	0.022	0.3482	1
Plasmodium vivax	lactate dehydrogenase	0.0449	0.7241	1
Echinococcus granulosus	carbonic anhydrase	0.0334	0.535	0.535
Schistosoma mansoni	hypothetical protein	0.0019	0.0172	0.0172
Chlamydia trachomatis	malate dehydrogenase	0.022	0.3482	0.5
Echinococcus multilocularis	lactate dehydrogenase a	0.0449	0.7241	0.7241
Trichomonas vaginalis	malate dehydrogenase, putative	0.022	0.3482	1
Echinococcus multilocularis	cytosolic malate dehydrogenase	0.022	0.3482	0.3482
Echinococcus granulosus	mothers against decapentaplegic 5	0.001	0.002	0.002
Trypanosoma cruzi	malate dehydrogenase, putative	0.0214	0.3373	0.042
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.0172	0.0172
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.001	0.002	0.002
Echinococcus granulosus	lactate dehydrogenase a	0.0449	0.7241	0.7241
Giardia lamblia	Malate dehydrogenase	0.022	0.3482	0.5
Loa Loa (eye worm)	malate dehydrogenase	0.022	0.3482	0.3469
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.223	0.2215
Echinococcus granulosus	Smad4	0.001	0.002	0.002
Echinococcus multilocularis	L lactate dehydrogenase B chain	0.0449	0.7241	0.7241
Trichomonas vaginalis	malate and lactate dehydrogenase, putative	0.022	0.3482	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0535	0.0517
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.0172	0.0152
Echinococcus granulosus	carbonic anhydrase	0.0334	0.535	0.535
Toxoplasma gondii	hypothetical protein	0.0334	0.535	0.7
Trypanosoma cruzi	glycosomal malate dehydrogenase, putative	0.0214	0.3373	0.042
Schistosoma mansoni	malate dehydrogenase	0.0449	0.7241	0.7241
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.0035	0.0035
Schistosoma mansoni	malate dehydrogenase	0.022	0.3482	0.3482
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.0172	0.0172
Schistosoma mansoni	smad1 5 8 and	0.001	0.002	0.002
Trypanosoma brucei	glycosomal malate dehydrogenase	0.0214	0.3373	0.042
Echinococcus granulosus	carbonic anhydrase	0.0334	0.535	0.535
Toxoplasma gondii	malate dehydrogenase MDH	0.0449	0.7241	1
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.0172	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0334	0.535	0.5341
Trichomonas vaginalis	malate dehydrogenase, putative	0.022	0.3482	1
Echinococcus granulosus	smad	0.001	0.002	0.002
Trypanosoma cruzi	cytosolic malate dehydrogenase, putative	0.022	0.3482	0.0578
Loa Loa (eye worm)	hypothetical protein	0.0334	0.535	0.5341
Loa Loa (eye worm)	carbonic anhydrase 3	0.0616	1	1
Entamoeba histolytica	malate dehydrogenase, putative	0.0449	0.7241	1
Trichomonas vaginalis	malate dehydrogenase, putative	0.022	0.3482	1
Trypanosoma brucei	cytosolic malate dehydrogenase	0.022	0.3482	0.0578
Loa Loa (eye worm)	hypothetical protein	0.006	0.0849	0.0831
Mycobacterium tuberculosis	Probable malate dehydrogenase Mdh	0.022	0.3482	0.5
Schistosoma mansoni	carbonic anhydrase	0.0334	0.535	0.535
Echinococcus granulosus	cytosolic malate dehydrogenase	0.022	0.3482	0.3482
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0616	1	1
Brugia malayi	F/Y-rich N-terminus family protein	0.0011	0.0033	0.0013
Schistosoma mansoni	malate dehydrogenase	0.022	0.3482	0.3482
Echinococcus granulosus	dnaJ subfamily B	0.0494	0.7986	0.7986
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0849	0.0831
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0334	0.535	0.5341
Trichomonas vaginalis	malate and lactate dehydrogenase, putative	0.022	0.3482	1
Trichomonas vaginalis	malate dehydrogenase, putative	0.022	0.3482	1
Trichomonas vaginalis	malate dehydrogenase, putative	0.022	0.3482	1
Echinococcus granulosus	cpg binding protein	0.0037	0.0461	0.0461
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0334	0.535	0.5341
Echinococcus multilocularis	lactate dehydrogenase protein	0.0449	0.7241	0.7241
Schistosoma mansoni	hypothetical protein	0.0494	0.7986	0.7986
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0334	0.535	0.5341
Plasmodium falciparum	malate dehydrogenase	0.0449	0.7241	1
Schistosoma mansoni	cpg binding protein	0.0037	0.0461	0.0461
Echinococcus multilocularis	carbonic anhydrase II	0.0616	1	1
Trichomonas vaginalis	malate dehydrogenase, putative	0.022	0.3482	1
Trichomonas vaginalis	malate and lactate dehydrogenase, putative	0.022	0.3482	1
Echinococcus multilocularis	malate dehydrogenase	0.0214	0.3373	0.3373
Plasmodium falciparum	L-lactate dehydrogenase	0.0449	0.7241	1
Trichomonas vaginalis	malate dehydrogenase, putative	0.022	0.3482	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0849	0.0831
Brugia malayi	MH2 domain containing protein	0.0144	0.223	0.2215
Trypanosoma brucei	mitochondrial malate dehydrogenase	0.0214	0.3373	0.042
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.0429	0.041
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.0172	0.0172
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0535	0.0517
Echinococcus multilocularis	Smad4	0.001	0.002	0.002
Echinococcus granulosus	malate dehydrogenase	0.0214	0.3373	0.3373
Trichomonas vaginalis	malate dehydrogenase, putative	0.022	0.3482	1
Echinococcus granulosus	L lactate dehydrogenase	0.0253	0.4017	0.4017
Echinococcus multilocularis	carbonic anhydrase	0.0334	0.535	0.535
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0334	0.535	0.5341
Trichomonas vaginalis	malate dehydrogenase, putative	0.012	0.1829	0.1946
Schistosoma mansoni	smad1 5 8 and	0.001	0.002	0.002
Brugia malayi	lactate dehydrogenase.	0.0449	0.7241	0.7236
Brugia malayi	Probable malate dehydrogenase, mitochondrial precursor	0.0214	0.3373	0.336
Schistosoma mansoni	hypothetical protein	0.0334	0.535	0.535
Leishmania major	malate dehydrogenase	0.0214	0.3373	0.042
Echinococcus multilocularis	lactate dehydrogenase a	0.0449	0.7241	0.7241
Schistosoma mansoni	hypothetical protein	0.0019	0.0172	0.0172
Echinococcus granulosus	lactate dehydrogenase a	0.0449	0.7241	0.7241
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0334	0.535	0.5341
Echinococcus granulosus	GPCR family 2	0.0019	0.0172	0.0172
Echinococcus multilocularis	L lactate dehydrogenase	0.0253	0.4017	0.4017
Echinococcus multilocularis	dnaJ subfamily B	0.0494	0.7986	0.7986
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0616	1	1
Echinococcus granulosus	L lactate dehydrogenase B chain	0.0449	0.7241	0.7241
Leishmania major	malate dehydrogenase, putative	0.0449	0.7241	0.6012
Trypanosoma cruzi	glycosomal malate dehydrogenase, putative	0.0214	0.3373	0.042
Schistosoma mansoni	smad1 5 8 and	0.001	0.002	0.002
Schistosoma mansoni	Smad4	0.001	0.002	0.002
Leishmania major	cytosolic malate dehydrogenase	0.022	0.3482	0.0578
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0616	1	1
Trichomonas vaginalis	malate dehydrogenase, putative	0.022	0.3482	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0849	0.0831
Schistosoma mansoni	malate dehydrogenase	0.0214	0.3373	0.3373
Trypanosoma cruzi	mitochondrial malate dehydrogenase, putative	0.0214	0.3373	0.042
Schistosoma mansoni	cpg binding protein	0.0037	0.0461	0.0461
Echinococcus multilocularis	mothers against decapentaplegic 5	0.001	0.002	0.002
Mycobacterium leprae	PROBABLE MALATE DEHYDROGENASE MDH	0.022	0.3482	0.5
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.001	0.002	0.002
Echinococcus multilocularis	lactate dehydrogenase a	0.0449	0.7241	0.7241
Echinococcus multilocularis	cpg binding protein	0.0037	0.0461	0.0461
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.0035	0.0035
Trypanosoma cruzi	cytosolic malate dehydrogenase, putative	0.022	0.3482	0.0578
Echinococcus granulosus	cytosolic malate dehydrogenase	0.022	0.3482	0.3482
Trichomonas vaginalis	malate dehydrogenase, putative	0.0196	0.3083	0.8054
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0616	1	1
Plasmodium vivax	malate dehydrogenase, putative	0.0449	0.7241	1
Schistosoma mansoni	carbonic anhydrase-related	0.0334	0.535	0.535
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0172	0.0152
Echinococcus multilocularis	carbonic anhydrase	0.0334	0.535	0.535
Mycobacterium ulcerans	malate dehydrogenase	0.022	0.3482	0.5
Echinococcus multilocularis	cytosolic malate dehydrogenase	0.022	0.3482	0.3482
Echinococcus multilocularis	malate dehydrogenase	0.0214	0.3373	0.3373

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 3.5481 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	6.3096 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	10 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 14.1254 um	PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (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: CHEMBL1500765

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 1375647