TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 703.977 | Formula: C40H57N5O4S
H donors: 2 H acceptors: 4 LogP: 7.56 Rotable bonds: 24
Rule of 5 violations (Lipinski): 2
SMILES: CSCC[C@@H](C(=O)OC)NC(=O)CN(Cc1cccc2c1cccc2)C[C@H](C(CC)C)NC(=O)Cc1cncn1C/C=C(/CCC=C(C)C)\C
InChi: 1S/C40H57N5O4S/c1-8-31(5)37(43-38(46)23-34-24-41-28-45(34)21-19-30(4)14-11-13-29(2)3)26-44(25-33-17-12-16-32-15-9-10-18-35(32)33)27-39(47)42-36(20-22-50-7)40(48)49-6/h9-10,12-13,15-19,24,28,31,36-37H,8,11,14,20-23,25-27H2,1-7H3,(H,42,47)(H,43,46)/b30-19+/t31?,36-,37+/m0/s1
InChiKey: QDLKZCSBLHDQJF-RZUGPARZSA-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
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0572	0.1535
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0371	0.2955
Brugia malayi	Carboxylesterase family protein	0.008	0.1256	0.3373
Mycobacterium ulcerans	hypothetical protein	0.0036	0.0371	0.0371
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0934	0.2509
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0037	0.039	0.6468
Toxoplasma gondii	ABC1 family protein	0.0036	0.0371	0.2134
Plasmodium vivax	thioredoxin reductase, putative	0.0048	0.0604	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0371	0.0997
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0036	0.0371	0.0371
Brugia malayi	glutathione reductase	0.0048	0.0604	0.1621
Trichomonas vaginalis	alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative	0.0069	0.1037	0.8251
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0371	0.0371
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0064	0.0934	0.2509
Loa Loa (eye worm)	thioredoxin reductase	0.0048	0.0604	0.1621
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.008	0.1256	0.3373
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.0371	0.0371
Loa Loa (eye worm)	hypothetical protein	0.008	0.1256	0.3373
Loa Loa (eye worm)	hypothetical protein	0.008	0.1256	0.3373
Brugia malayi	beta-lactamase	0.0036	0.0371	0.0997
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0037	0.039	1
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0069	0.1037	0.2783
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0048	0.0604	0.0604
Toxoplasma gondii	melibiase subfamily protein	0.0104	0.1739	1
Loa Loa (eye worm)	carboxylesterase	0.0201	0.3725	1
Loa Loa (eye worm)	hypothetical protein	0.008	0.1256	0.3373
Brugia malayi	Carboxylesterase family protein	0.0201	0.3725	1
Brugia malayi	RNA recognition motif domain containing protein	0.0064	0.0934	0.2509
Echinococcus granulosus	tar DNA binding protein	0.0064	0.0934	0.2509
Schistosoma mansoni	BC026374 protein (S09 family)	0.008	0.1256	0.3373
Toxoplasma gondii	thioredoxin reductase	0.0048	0.0604	0.347
Echinococcus granulosus	BC026374 protein S09 family	0.008	0.1256	0.3373
Echinococcus multilocularis	BC026374 protein (S09 family)	0.008	0.1256	0.3373
Plasmodium falciparum	thioredoxin reductase	0.0048	0.0604	1
Brugia malayi	Carboxylesterase family protein	0.008	0.1256	0.3373
Schistosoma mansoni	neuroligin 3 (S09 family)	0.008	0.1256	0.3373
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0018	0	0.5
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0036	0.0371	0.0371
Echinococcus multilocularis	acetylcholinesterase	0.0201	0.3725	1
Brugia malayi	RNA binding protein	0.0064	0.0934	0.2509
Mycobacterium tuberculosis	Probable dehydrogenase	0.0109	0.1851	0.1851
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0371	0.0997
Schistosoma mansoni	inositol monophosphatase	0.0037	0.039	0.1048
Mycobacterium tuberculosis	Probable lipase LipD	0.0036	0.0371	0.0371
Echinococcus granulosus	neuroligin	0.008	0.1256	0.3373
Loa Loa (eye worm)	carboxylesterase	0.008	0.1256	0.3373
Leishmania major	hypothetical protein, conserved	0.0036	0.0371	0.6151
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0572	0.1535
Loa Loa (eye worm)	hypothetical protein	0.008	0.1256	0.3373
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0371	0.2955
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0109	0.1851	0.1851
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0109	0.1851	0.1851
Onchocerca volvulus		0.008	0.1256	1
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0104	0.1739	0.467
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.008	0.1256	0.1256
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0018	0	0.5
Brugia malayi	Carboxylesterase family protein	0.0201	0.3725	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.008	0.1256	0.3373
Echinococcus multilocularis	tar DNA binding protein	0.0064	0.0934	0.2509
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0037	0.039	0.6468
Mycobacterium tuberculosis	Probable oxidoreductase	0.0121	0.2099	0.2099
Brugia malayi	Thioredoxin reductase	0.0048	0.0604	0.1621
Echinococcus multilocularis	inositol monophosphatase 1	0.0037	0.039	0.1048
Echinococcus multilocularis	acetylcholinesterase	0.0201	0.3725	1
Mycobacterium tuberculosis	Probable lipase LipE	0.0036	0.0371	0.0371
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0233	0.4368	0.4368
Loa Loa (eye worm)	hypothetical protein	0.008	0.1256	0.3373
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0371	0.0371
Brugia malayi	TAR-binding protein	0.0064	0.0934	0.2509
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.008	0.1256	0.3373
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0371	0.0997
Schistosoma mansoni	acetylcholinesterase	0.008	0.1256	0.3373
Echinococcus granulosus	carboxylesterase 5A	0.0201	0.3725	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0121	0.2099	1
Trichomonas vaginalis	esterase, putative	0.0036	0.0371	0.2955
Schistosoma mansoni	hypothetical protein	0.0164	0.2967	0.7965
Loa Loa (eye worm)	TAR-binding protein	0.0064	0.0934	0.2509
Loa Loa (eye worm)	hypothetical protein	0.0069	0.1037	0.2783
Mycobacterium tuberculosis	Probable esterase LipL	0.0036	0.0371	0.0371
Echinococcus multilocularis	neuroligin	0.008	0.1256	0.3373
Loa Loa (eye worm)	hypothetical protein	0.008	0.1256	0.3373
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.0371	0.6151
Loa Loa (eye worm)	acetylcholinesterase 1	0.0201	0.3725	1
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0034	0.0311	0.0311
Plasmodium falciparum	glutathione reductase	0.0048	0.0604	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0371	0.6151
Leishmania major	trypanothione reductase	0.0048	0.0604	1
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0037	0.039	0.6468
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0371	0.0997
Loa Loa (eye worm)	hypothetical protein	0.008	0.1256	0.3373
Echinococcus multilocularis	Alpha N acetylgalactosaminidase	0.0104	0.1739	0.467
Mycobacterium leprae	Probable lipase LipE	0.0036	0.0371	0.0339
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0037	0.039	0.3108
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0121	0.2099	0.2099
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0572	0.1535
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0037	0.039	0.6468
Mycobacterium ulcerans	carboxylesterase, LipT	0.051	1	1
Echinococcus granulosus	geminin	0.0164	0.2967	0.7965
Echinococcus granulosus	Alpha N acetylgalactosaminidase	0.0104	0.1739	0.467
Echinococcus granulosus	para nitrobenzyl esterase	0.008	0.1256	0.3373
Trypanosoma cruzi	trypanothione reductase, putative	0.0048	0.0604	1
Trichomonas vaginalis	inositol monophosphatase, putative	0.0037	0.039	0.3108
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0572	0.1535
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0371	0.6151
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0572	0.1535
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0572	0.1535
Mycobacterium ulcerans	lipase LipD	0.0036	0.0371	0.0371
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0104	0.1739	0.467
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0934	0.2509
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.008	0.1256	0.1256
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0371	0.0997
Echinococcus granulosus	thioredoxin glutathione reductase	0.0048	0.0604	0.1621
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0109	0.1851	0.1851
Loa Loa (eye worm)	inositol-1	0.0037	0.039	0.1048
Brugia malayi	beta-lactamase family protein	0.0036	0.0371	0.0997
Brugia malayi	Inositol-1	0.0037	0.039	0.1048
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.008	0.1256	0.3373
Onchocerca volvulus		0.008	0.1256	1
Brugia malayi	hypothetical protein	0.008	0.1256	0.3373
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0572	0.1535
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0036	0.0371	0.0371
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0371	0.0997
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0572	0.1535
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0037	0.039	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.008	0.1256	0.3373
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0934	0.2509
Brugia malayi	Carboxylesterase family protein	0.008	0.1256	0.3373
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0069	0.1037	0.2783
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0109	0.1851	0.8614
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0037	0.039	0.3108
Echinococcus granulosus	inositol monophosphatase 1	0.0037	0.039	0.1048
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0371	0.0371
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0037	0.039	0.039
Schistosoma mansoni	gliotactin	0.008	0.1256	0.3373
Schistosoma mansoni	inositol monophosphatase	0.0037	0.039	0.1048
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0371	0.0997
Echinococcus multilocularis	Glycoside hydrolase, family 27	0.0104	0.1739	0.467
Echinococcus multilocularis	carboxylesterase 5A	0.0201	0.3725	1
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0104	0.1739	0.467
Loa Loa (eye worm)	hypothetical protein	0.0201	0.3725	1
Schistosoma mansoni	hypothetical protein	0.0164	0.2967	0.7965
Trypanosoma brucei	trypanothione reductase	0.0048	0.0604	1
Brugia malayi	Melibiase family protein	0.0069	0.1037	0.2783
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.008	0.1256	1
Loa Loa (eye worm)	RNA binding protein	0.0064	0.0934	0.2509
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0048	0.0604	0.1621
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0371	0.0997
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.0371	0.0371
Trichomonas vaginalis	spcc417.12 protein, putative	0.008	0.1256	1
Mycobacterium leprae	conserved hypothetical protein	0.0036	0.0371	0.0339
Echinococcus granulosus	acetylcholinesterase	0.0201	0.3725	1
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0037	0.039	0.2245
Mycobacterium ulcerans	beta-lactamase	0.0036	0.0371	0.0371
Onchocerca volvulus		0.008	0.1256	1
Loa Loa (eye worm)	carboxylesterase	0.008	0.1256	0.3373
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0371	0.2955
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.0371	0.6151
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0371	0.0997
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0371	0.0997
Echinococcus multilocularis	geminin	0.0164	0.2967	0.7965
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0201	0.3725	1
Mycobacterium tuberculosis	Probable hydrolase	0.0036	0.0371	0.0371
Brugia malayi	beta-lactamase family protein	0.0036	0.0371	0.0997
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0934	0.2509
Echinococcus granulosus	acetylcholinesterase	0.0201	0.3725	1
Brugia malayi	Carboxylesterase family protein	0.008	0.1256	0.3373
Onchocerca volvulus		0.008	0.1256	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.008	0.1256	0.3373
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0121	0.2099	0.2099
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0371	0.2955
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0109	0.1851	0.1851
Onchocerca volvulus		0.008	0.1256	1
Loa Loa (eye worm)	glutathione reductase	0.0048	0.0604	0.1621
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0371	0.0997
Loa Loa (eye worm)	hypothetical protein	0.0201	0.3725	1
Mycobacterium tuberculosis	Probable reductase	0.0109	0.1851	0.1851
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0371	0.0997
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0371	0.0997
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0104	0.1739	0.467
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0572	0.1535
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0934	0.2509
Plasmodium vivax	glutathione reductase, putative	0.0048	0.0604	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0371	0.2955

Activities

Activity type	Activity value	Assay description	Source	Reference
CTE (functional)	= 10 uM	Highest nontoxic concentration of the compound was tested against cultured NIH 3T3 cells (MTT staining assay)	ChEMBL.	10464022
CTE (functional)	= 10 uM	Highest nontoxic concentration of the compound was tested against cultured NIH 3T3 cells (MTT staining assay)	ChEMBL.	10464022
IC50 (functional)	= 10 uM	The inhibitory protein in cultured NIH 3T3 cells	ChEMBL.	10464022
IC50 (functional)	= 10 uM	The inhibitory protein in cultured NIH 3T3 cells	ChEMBL.	10464022
MIC (functional)	= 1 uM	The inhibitory concentration of the compound was tested by measuring minimum inhibitory concentration against Rat-1-v-ras transformed cells in soft agar	ChEMBL.	10464022
MIC (functional)	= 10 uM	The inhibitory concentration of the compound was tested by measuring minimum inhibitory concentration against Rat-1-v-raf transformed cells in soft agar	ChEMBL.	10464022

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	10464022

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 187708