TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 649.803 | Formula: C33H43N7O5S
H donors: 5 H acceptors: 4 LogP: 5.64 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: COc1c(cc(cc1NS(=O)(=O)C)C(C)(C)C)NC(=O)c1ccc(c(c1)N1NNC(=C1)C(=O)N[C@@H](c1ccccc1)CN(C)C)C
InChi: 1S/C33H43N7O5S/c1-21-14-15-23(31(41)34-25-17-24(33(2,3)4)18-26(30(25)45-7)37-46(8,43)44)16-29(21)40-20-28(36-38-40)32(42)35-27(19-39(5)6)22-12-10-9-11-13-22/h9-18,20,27,36-38H,19H2,1-8H3,(H,34,41)(H,35,42)/t27-/m1/s1
InChiKey: GWFLBGDVJNIUJZ-HHHXNRCGSA-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
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0293	0.6301	1
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0889	0.1411
Trichomonas vaginalis	phosphofructokinase, putative	0.0106	0.1804	1
Schistosoma mansoni	6-phosphofructokinase	0.0106	0.1804	0.2139
Mycobacterium tuberculosis	Probable lipase LipE	0.007	0.0948	0.0653
Brugia malayi	RNA binding protein	0.0062	0.0746	0.0892
Echinococcus multilocularis	carbonic anhydrase	0.0109	0.1879	0.2248
Mycobacterium tuberculosis	Conserved protein	0.007	0.0948	0.0653
Toxoplasma gondii	hypothetical protein	0.0109	0.1879	0.161
Echinococcus granulosus	beta LACTamase domain containing family member	0.007	0.0948	0.0909
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0293	0.6301	0.8603
Brugia malayi	TAR-binding protein	0.0062	0.0746	0.0892
Trichomonas vaginalis	phosphofructokinase, putative	0.0106	0.1804	1
Echinococcus multilocularis	geminin	0.0334	0.7273	1
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0109	0.1879	0.2751
Echinococcus multilocularis	acetylcholinesterase	0.0068	0.0889	0.0824
Mycobacterium tuberculosis	Conserved protein	0.007	0.0948	0.0653
Loa Loa (eye worm)	6-phosphofructokinase	0.0106	0.1804	0.2862
Schistosoma mansoni	carbonic anhydrase-related	0.0109	0.1879	0.2248
Echinococcus granulosus	carbonic anhydrase	0.0109	0.1879	0.2248
Toxoplasma gondii	dihydropteroate synthase	0.0311	0.6732	1
Echinococcus granulosus	carbonic anhydrase II	0.0293	0.6301	0.8603
Echinococcus granulosus	thymidylate synthase	0.0107	0.1837	0.2187
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0109	0.1879	0.2751
Schistosoma mansoni	hypothetical protein	0.0127	0.2309	0.2865
Mycobacterium leprae	Probable dihydropteroate synthase 1 FolP1 (DHPS 1) (dihydropteroate pyrophosphorylase 1) (dihydropteroate dipyrophosphorylase 1)	0.0311	0.6732	1
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.0107	0.1837	0.2371
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.0746	0.0618
Brugia malayi	Ets-domain containing protein	0.0072	0.0999	0.1308
Mycobacterium ulcerans	beta-lactamase	0.007	0.0948	0.0985
Trypanosoma brucei	ATP-dependent 6-phosphofructokinase, glycosomal	0.0106	0.1804	0.1599
Leishmania major	carbonic anhydrase-like protein	0.0293	0.6301	1
Echinococcus multilocularis	chromobox protein 1	0.0069	0.0934	0.0889
Trichomonas vaginalis	D-aminoacylase, putative	0.007	0.0948	0.4657
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0293	0.6301	0.8603
Loa Loa (eye worm)	hypothetical protein	0.0109	0.1879	0.2983
Echinococcus granulosus	chromobox protein 1	0.0069	0.0934	0.0889
Mycobacterium ulcerans	dihydropteroate synthase 2 FolP2	0.0115	0.2018	0.2653
Loa Loa (eye worm)	hypothetical protein	0.007	0.0948	0.1504
Brugia malayi	Carboxylesterase family protein	0.0068	0.0889	0.1126
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0231	0.4806	0.7627
Loa Loa (eye worm)	fli-1 protein	0.0219	0.4525	0.7181
Loa Loa (eye worm)	RNA binding protein	0.0062	0.0746	0.1183
Brugia malayi	hypothetical protein	0.0051	0.049	0.0473
Mycobacterium tuberculosis	Probable esterase LipL	0.007	0.0948	0.0653
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0151	0.2885	0.3349
Trichomonas vaginalis	chromobox protein, putative	0.0069	0.0934	0.457
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.007	0.0948	0.1223
Schistosoma mansoni	chromobox protein	0.0069	0.0934	0.0889
Mycobacterium ulcerans	dihydropteroate synthase 1 FolP1	0.0311	0.6732	1
Brugia malayi	6-phosphofructokinase	0.0106	0.1804	0.2626
Echinococcus granulosus	carbonic anhydrase	0.0109	0.1879	0.2248
Leishmania major	ATP-dependent phosphofructokinase	0.0106	0.1804	0.1599
Mycobacterium leprae	PROBABLE DIHYDROPTEROATE SYNTHASE 2 FOLP2 (DHPS 2) (Dihydropteroate pyrophosphorylase 2)	0.0115	0.2018	0.2653
Echinococcus granulosus	geminin	0.0334	0.7273	1
Plasmodium vivax	hydroxymethylpterin pyrophosphokinase-dihydropteroate synthetase, putative	0.0311	0.6732	1
Echinococcus multilocularis	carbonic anhydrase	0.0109	0.1879	0.2248
Mycobacterium leprae	Probable 5-methyltetrahydrofolate--homocystein methyltransferase MetH (Methionine synthase, vitamin-B12 dependent isozyme) (MS)	0.0115	0.2018	0.2653
Mycobacterium ulcerans	thymidylate synthase	0.0107	0.1837	0.2371
Mycobacterium tuberculosis	Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase)	0.0106	0.1804	0.1537
Brugia malayi	phosphofructokinase	0.0106	0.1804	0.2626
Echinococcus granulosus	carbonic anhydrase	0.0109	0.1879	0.2248
Mycobacterium ulcerans	B12-dependent methionine synthase	0.0115	0.2018	0.2653
Loa Loa (eye worm)	6-phosphofructokinase	0.0106	0.1804	0.2862
Echinococcus multilocularis	GA binding protein alpha chain	0.0072	0.0999	0.0983
Entamoeba histolytica	phosphofructokinase, putative	0.0106	0.1804	0.5
Echinococcus granulosus	chromobox protein 1	0.0069	0.0934	0.0889
Echinococcus granulosus	acetylcholinesterase	0.0068	0.0889	0.0824
Schistosoma mansoni	carbonic anhydrase	0.0109	0.1879	0.2248
Schistosoma mansoni	carbonic anhydrase-related	0.0109	0.1879	0.2248
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0202	0.032
Echinococcus granulosus	6 phosphofructokinase	0.0106	0.1804	0.2139
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0127	0.2309	0.2865
Onchocerca volvulus		0.007	0.0948	0.5159
Brugia malayi	beta-lactamase family protein	0.007	0.0948	0.1223
Schistosoma mansoni	thyroid hormone receptor	0.0137	0.2553	0.3216
Loa Loa (eye worm)	phosphofructokinase	0.0106	0.1804	0.2862
Echinococcus multilocularis	acetylcholinesterase	0.0068	0.0889	0.0824
Echinococcus multilocularis	beta LACTamase domain containing family member	0.007	0.0948	0.0909
Echinococcus granulosus	acetylcholinesterase	0.0068	0.0889	0.0824
Treponema pallidum	diphosphate--fructose-6-phosphate 1-phosphotransferase	0.0106	0.1804	0.5
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0109	0.1879	0.2751
Schistosoma mansoni	gabp alpha	0.0072	0.0999	0.0983
Mycobacterium ulcerans	lipase LipD	0.007	0.0948	0.0985
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.0746	0.1183
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0072	0.0999	0.1586
Brugia malayi	6-phosphofructokinase	0.0106	0.1804	0.2626
Onchocerca volvulus		0.007	0.0948	0.5159
Mycobacterium tuberculosis	Probable lipase LipD	0.007	0.0948	0.0653
Mycobacterium tuberculosis	Hypothetical protein	0.0051	0.049	0.018
Brugia malayi	Dihydrofolate reductase	0.0044	0.0316	0.0187
Echinococcus multilocularis	carboxylesterase 5A	0.0068	0.0889	0.0824
Mycobacterium tuberculosis	Probable hydrolase	0.007	0.0948	0.0653
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0151	0.2885	0.3619
Trypanosoma cruzi	hypothetical protein, conserved	0.007	0.0948	0.0787
Echinococcus multilocularis	6 phosphofructokinase	0.0106	0.1804	0.2139
Trypanosoma cruzi	ATP-dependent 6-phosphofructokinase, glycosomal	0.0106	0.1804	0.226
Loa Loa (eye worm)	carboxylesterase	0.0068	0.0889	0.1411
Trichomonas vaginalis	conserved hypothetical protein	0.0051	0.049	0.1801
Echinococcus multilocularis	carbonic anhydrase II	0.0293	0.6301	0.8603
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.007	0.0948	0.0909
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0109	0.1879	0.2983
Schistosoma mansoni	carbonic anhydrase-related	0.0109	0.1879	0.2248
Onchocerca volvulus		0.007	0.0948	0.5159
Loa Loa (eye worm)	dihydrofolate reductase	0.0044	0.0316	0.0501
Mycobacterium leprae	PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE)	0.0106	0.1804	0.2319
Chlamydia trachomatis	bifunctional 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase/dihydropteroate synthase	0.0311	0.6732	1
Loa Loa (eye worm)	thymidylate synthase	0.0107	0.1837	0.2916
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0042	0.0273	0.1484
Brugia malayi	follicle stimulating hormone receptor	0.0231	0.4806	0.7549
Echinococcus multilocularis	chromobox protein 1	0.0069	0.0934	0.0889
Trypanosoma brucei	carbonic anhydrase-like protein	0.0293	0.6301	1
Mycobacterium tuberculosis	Dihydropteroate synthase 1 FolP (DHPS 1) (dihydropteroate pyrophosphorylase 1) (dihydropteroate diphosphorylase 1)	0.0311	0.6732	0.6626
Brugia malayi	Fli-1 protein	0.0219	0.4525	0.7088
Trichomonas vaginalis	chromobox protein, putative	0.0042	0.0273	0.0443
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0107	0.1837	0.2187
Brugia malayi	Ets-domain containing protein	0.0072	0.0999	0.1308
Schistosoma mansoni	chromobox protein	0.0069	0.0934	0.0889
Loa Loa (eye worm)	hypothetical protein	0.0109	0.1879	0.2983
Schistosoma mansoni	6-phosphofructokinase	0.0106	0.1804	0.2139
Echinococcus granulosus	GA binding protein alpha chain	0.0072	0.0999	0.0983
Echinococcus granulosus	carboxylesterase 5A	0.0068	0.0889	0.0824
Schistosoma mansoni	hypothetical protein	0.0334	0.7273	1
Loa Loa (eye worm)	hypothetical protein	0.007	0.0948	0.1504
Onchocerca volvulus		0.0107	0.1837	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0068	0.0889	0.0824
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0746	0.0618
Brugia malayi	thymidylate synthase	0.0107	0.1837	0.2681
Brugia malayi	Heterochromatin protein 1	0.0069	0.0934	0.12
Mycobacterium tuberculosis	Dihydropteroate synthase 2 FolP2 (DHPS 2) (dihydropteroate pyrophosphorylase 2)	0.0115	0.2018	0.1758
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0746	0.0618
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0746	0.0618
Loa Loa (eye worm)	acetylcholinesterase 1	0.0068	0.0889	0.1411
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0293	0.6301	1
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.0746	0.1183
Brugia malayi	Carboxylesterase family protein	0.0068	0.0889	0.1126
Entamoeba histolytica	phosphofructokinase, putative	0.0106	0.1804	0.5
Mycobacterium ulcerans	6-phosphofructokinase	0.0106	0.1804	0.2319
Echinococcus multilocularis	carbonic anhydrase	0.0109	0.1879	0.2248
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0109	0.1879	0.2751
Mycobacterium leprae	Probable lipase LipE	0.007	0.0948	0.0985
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.007	0.0948	0.0985
Trichomonas vaginalis	esterase, putative	0.007	0.0948	0.4657
Loa Loa (eye worm)	hypothetical protein	0.007	0.0948	0.1504
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.007	0.0948	0.0653
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0151	0.2885	0.2072
Trypanosoma cruzi	hypothetical protein, conserved	0.007	0.0948	0.0787
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.007	0.0948	0.1504
Leishmania major	methionine synthase, putative	0.0115	0.2018	0.1999
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0039	0.0202	0.1098
Loa Loa (eye worm)	heterochromatin protein 1	0.0069	0.0934	0.1482
Loa Loa (eye worm)	carbonic anhydrase 3	0.0293	0.6301	1
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0151	0.2885	0.3349
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0293	0.6301	1
Schistosoma mansoni	thyroid hormone receptor	0.0137	0.2553	0.3216
Plasmodium falciparum	hydroxymethyldihydropterin pyrophosphokinase-dihydropteroate synthase	0.0311	0.6732	1
Entamoeba histolytica	phosphofructokinase, putative	0.0106	0.1804	0.5
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.007	0.0948	0.0653
Trichomonas vaginalis	D-aminoacylase, putative	0.007	0.0948	0.4657
Trichomonas vaginalis	D-aminoacylase, putative	0.007	0.0948	0.4657
Echinococcus multilocularis	thymidylate synthase	0.0107	0.1837	0.2187
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0109	0.1879	0.2751
Loa Loa (eye worm)	hypothetical protein	0.0109	0.1879	0.2983
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.007	0.0948	0.0909
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.007	0.0948	0.0653
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0889	0.1411
Loa Loa (eye worm)	hypothetical protein	0.007	0.0948	0.1504
Trichomonas vaginalis	chromobox protein, putative	0.0042	0.0273	0.0443
Loa Loa (eye worm)	hypothetical protein	0.007	0.0948	0.1504
Echinococcus granulosus	tar DNA binding protein	0.0062	0.0746	0.0618
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0151	0.2885	0.4121
Trichomonas vaginalis	phosphofructokinase, putative	0.0106	0.1804	1
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0107	0.1837	0.1571
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0748	0.1188
Schistosoma mansoni	ets-related	0.0219	0.4525	0.6051
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0746	0.0618
Trichomonas vaginalis	phosphofructokinase, putative	0.0106	0.1804	1
Mycobacterium tuberculosis	Conserved protein	0.007	0.0948	0.0653
Schistosoma mansoni	hypothetical protein	0.0334	0.7273	1
Mycobacterium ulcerans	esterase/lipase LipP	0.007	0.0948	0.0985
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0137	0.2553	0.3216
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0293	0.6301	1
Brugia malayi	beta-lactamase family protein	0.007	0.0948	0.1223
Trichomonas vaginalis	penicillin-binding protein, putative	0.007	0.0948	0.4657
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.0746	0.0892
Brugia malayi	beta-lactamase	0.007	0.0948	0.1223
Schistosoma mansoni	hypothetical protein	0.0109	0.1879	0.2248
Mycobacterium leprae	conserved hypothetical protein	0.007	0.0948	0.0985
Trichomonas vaginalis	penicillin-binding protein, putative	0.007	0.0948	0.4657
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0127	0.2309	0.2865
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0746	0.0618
Loa Loa (eye worm)	beta-lactamase	0.007	0.0948	0.1504
Trichomonas vaginalis	chromobox protein, putative	0.0069	0.0934	0.457
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0151	0.2885	0.3619
Loa Loa (eye worm)	hypothetical protein	0.007	0.0948	0.1504
Mycobacterium ulcerans	hypothetical protein	0.007	0.0948	0.0985
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0293	0.6301	1
Brugia malayi	dihydrofolate reductase family protein	0.0044	0.0316	0.0187

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 35 nM	Inhibition of LPS-stimulated TNFalpha production in human THP1 cells	ChEMBL.	18462940
IC50 (functional)	= 35 nM	Inhibition of LPS-stimulated TNFalpha production in human THP1 cells	ChEMBL.	18462940
IC50 (functional)	= 500 nM	Inhibition of LPS-stimulated TNFalpha production in human whole blood	ChEMBL.	18462940
IC50 (functional)	= 500 nM	Inhibition of LPS-stimulated TNFalpha production in human whole blood	ChEMBL.	18462940
Tm (binding)	= 65.1 degrees C	Binding affinity to mitogen-activated protein kinase p38 (unknown origin) by thermal denaturation assay	ChEMBL.	18462940

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	18462940

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 509726