TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 690.748 | Formula: C30H46N10O9
H donors: 11 H acceptors: 9 LogP: -2.21 Rotable bonds: 12
Rule of 5 violations (Lipinski): 3
SMILES: OC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCCNC(=N)N)CC(=O)N)Cc1ccc(cc1)O)[C@H](CC)C
InChi: 1S/C30H46N10O9/c1-3-15(2)24-29(49)35-13-23(44)36-21(14-41)28(48)37-18(5-4-10-34-30(32)33)25(45)39-20(12-22(31)43)26(46)38-19(27(47)40-24)11-16-6-8-17(42)9-7-16/h6-9,15,18-21,24,41-42H,3-5,10-14H2,1-2H3,(H2,31,43)(H,35,49)(H,36,44)(H,37,48)(H,38,46)(H,39,45)(H,40,47)(H4,32,33,34)/t15-,18-,19-,20-,21-,24-/m0/s1
InChiKey: FNOMTXLAFGDIJD-MFGNSOLESA-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
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0026	0.0305	0.054
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0305	0.054
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0305	0.054
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0043	0.0812	0.5913
Trypanosoma cruzi	hypothetical protein, conserved	0.0063	0.1407	1
Brugia malayi	Matrixin family protein	0.0037	0.0626	0.1109
Echinococcus granulosus	Peptidase C19 ubiquitin carboxyl terminal hydrolase 2	0.0037	0.0609	0.0519
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.0305	0.0378
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.058	0.049
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.1308	0.2318
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.1017	0.1802
Brugia malayi	beta-lactamase	0.0036	0.058	0.1028
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0206	0.5642	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0063	0.1407	1
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0043	0.0812	0.1293
Echinococcus granulosus	ubiquitin carboxyl terminal hydrolase 8	0.0037	0.0609	0.0519
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0043	0.0812	0.5913
Mycobacterium tuberculosis	Probable lipase LipE	0.0036	0.058	0.0813
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.0305	0.2165
Loa Loa (eye worm)	hypothetical protein	0.0036	0.058	0.1028
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0037	0.0626	0.0536
Brugia malayi	Cytochrome P450 family protein	0.0027	0.0313	0.0554
Brugia malayi	Matrixin family protein	0.0037	0.0626	0.1109
Brugia malayi	Low molecular weight phosphotyrosine protein phosphatase containing protein	0.0206	0.5642	1
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0045	0.0867	0.1275
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.058	0.049
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0206	0.5642	1
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0063	0.1407	0.2365
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.1308	0.1224
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.1017	0.0931
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0609	0.1079
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.0095	0.0033
Plasmodium vivax	acyl-CoA synthetase, putative	0.002	0.0106	0.0157
Onchocerca volvulus		0.0036	0.058	0.0516
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0206	0.5642	1
Echinococcus multilocularis	Peptidase C19, ubiquitin carboxyl terminal hydrolase 2	0.0037	0.0609	0.0519
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0063	0.1407	0.2365
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0026	0.0305	0.0371
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0305	0.054
Brugia malayi	Matrixin family protein	0.0037	0.0626	0.1109
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.0095	0.0675
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0305	0.054
Mycobacterium ulcerans	beta-lactamase	0.0036	0.058	0.1028
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0867	0.1537
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0037	0.0609	0.4326
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0305	0.054
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0305	0.054
Mycobacterium ulcerans	hypothetical protein	0.0036	0.058	0.1028
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.058	0.049
Toxoplasma gondii	ABC1 family protein	0.0036	0.058	0.3999
Mycobacterium tuberculosis	Conserved protein	0.0036	0.058	0.0813
Loa Loa (eye worm)	hypothetical protein	0.0036	0.058	0.1028
Onchocerca volvulus		0.0053	0.1088	0.1468
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.058	0.6763
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.058	0.0874
Brugia malayi	acetyltransferase, GNAT family protein	0.0148	0.3914	0.6937
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.1017	0.0931
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0045	0.0867	0.1537
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0095	0.0675
Loa Loa (eye worm)	acetyltransferase	0.0148	0.3914	0.6937
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.002	0.0106	0.0188
Loa Loa (eye worm)	hypothetical protein	0.0036	0.058	0.1028
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.0305	0.2165
Mycobacterium tuberculosis	Conserved protein	0.0036	0.058	0.0813
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0095	0.5
Loa Loa (eye worm)	hypothetical protein	0.002	0.0106	0.0188
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.0206	0.5642	1
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.002	0.0106	0.0052
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0037	0.0609	0.0926
Brugia malayi	beta-lactamase family protein	0.0036	0.058	0.1028
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0026	0.0305	0.054
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.1017	0.0931
Mycobacterium leprae	conserved hypothetical protein	0.0036	0.058	0.4896
Mycobacterium tuberculosis	Probable esterase LipL	0.0036	0.058	0.0813
Schistosoma mansoni	ubiquitin-specific peptidase 2 (C19 family)	0.0037	0.0609	0.0519
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0626	0.1109
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.1308	0.2318
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0206	0.5642	1
Leishmania major	ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative	0.0037	0.0609	0.4326
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0036	0.058	0.0813
Loa Loa (eye worm)	matrixin family protein	0.009	0.2194	0.3889
Loa Loa (eye worm)	matrix metalloproteinase	0.0037	0.0626	0.1109
Onchocerca volvulus		0.0206	0.5642	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.1017	0.0931
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0019	0.0095	0.0168
Onchocerca volvulus		0.0036	0.058	0.0516
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.058	0.1028
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0037	0.0609	0.4326
Echinococcus multilocularis	ubiquitin specific protease 41	0.0037	0.0609	0.0519
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.1308	0.2318
Echinococcus multilocularis	ubiquitin carboxyl terminal hydrolase 8	0.0037	0.0609	0.0519
Giardia lamblia	Ubiquitin carboxyl-terminal hydrolase 4	0.0037	0.0609	0.0926
Plasmodium falciparum	histone acetyltransferase GCN5	0.004	0.0704	1
Mycobacterium tuberculosis	Probable lipase LipD	0.0036	0.058	0.0813
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.1017	0.0931
Toxoplasma gondii	aldehyde dehydrogenase	0.006	0.1308	1
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.0206	0.5642	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0626	0.1109
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.058	0.0874
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.006	0.1308	0.1224
Loa Loa (eye worm)	hypothetical protein	0.0036	0.058	0.1028
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	0.0142	0.3755	0.5919
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.058	0.4122
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.0305	0.2165
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0095	0.0675
Mycobacterium tuberculosis	Probable hydrolase	0.0036	0.058	0.0813
Giardia lamblia	Histone acetyltransferase GCN5	0.004	0.0704	0.1099
Loa Loa (eye worm)	hypothetical protein	0.002	0.0106	0.0188
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0095	0.5
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.006	0.1308	0.1983
Loa Loa (eye worm)	beta-lactamase	0.0036	0.058	0.1028
Entamoeba histolytica	ubiquitin carboxyl-terminal hydrolase domain containing protein	0.0037	0.0609	0.0926
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0305	0.054
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.058	0.0874
Trypanosoma brucei	low molecular weight protein tyrosine phosphatase, putative	0.0063	0.1407	1
Onchocerca volvulus	Matrilysin homolog	0.0037	0.0626	0.0602
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.002	0.0106	0.5
Schistosoma mansoni	hypothetical protein	0.0053	0.1088	0.1003
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.1017	0.1802
Trypanosoma brucei	ubiquitin carboxyl-terminal hydrolase, putative	0.0037	0.0609	0.4326
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0148	0.3914	0.3856
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0206	0.5642	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.1017	0.0931
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.0305	0.0378
Echinococcus granulosus	ubiquitin specific protease 41	0.0037	0.0609	0.0519
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0026	0.0305	0.054
Schistosoma mansoni	ubiquitin-specific peptidase 8 (C19 family)	0.0037	0.0609	0.0519
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0043	0.0812	0.0724
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0095	0.0168
Trichomonas vaginalis	esterase, putative	0.0036	0.058	0.0874
Loa Loa (eye worm)	cytochrome P450 family protein	0.0027	0.0313	0.0554
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0026	0.0305	0.054
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0135	0.3541	0.3479
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0043	0.0812	1
Entamoeba histolytica	acetyltransferase, GNAT family	0.004	0.0704	0.1099
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0083	0.1973	0.3126
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.006	0.1308	0.1224
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.058	0.0874
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0626	0.1109
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0037	0.0609	0.0926
Onchocerca volvulus	Matrilysin homolog	0.0083	0.1973	0.3126
Loa Loa (eye worm)	hypothetical protein	0.002	0.0106	0.0188
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.058	0.1028
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0148	0.3914	0.3856
Mycobacterium ulcerans	hypothetical protein	0.0026	0.0305	0.054
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0305	0.054
Loa Loa (eye worm)	hypothetical protein	0.002	0.0106	0.0188
Brugia malayi	Matrixin family protein	0.0037	0.0626	0.1109
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.058	0.4122
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.006	0.1308	0.9294
Loa Loa (eye worm)	matrixin family protein	0.0083	0.1973	0.3497
Trichomonas vaginalis	conserved hypothetical protein	0.0037	0.0609	0.0926
Loa Loa (eye worm)	hypothetical protein	0.002	0.0106	0.0188
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0026	0.0305	0.0371
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.1308	0.1224
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0206	0.5642	1
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0135	0.3541	0.3479
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.058	0.0874
Loa Loa (eye worm)	hypothetical protein	0.0036	0.058	0.1028
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0043	0.0812	0.1293
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.0088	0.2147	0.2071
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.058	0.1028
Leishmania major	hypothetical protein, conserved	0.0036	0.058	0.4122
Plasmodium falciparum	acyl-CoA synthetase	0.002	0.0106	0.0185
Mycobacterium ulcerans	hydrolase	0.0045	0.0867	0.1537
Mycobacterium leprae	Probable lipase LipE	0.0036	0.058	0.4896
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0144	0.3791	0.3731
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0037	0.0609	0.1079
Loa Loa (eye worm)	hypothetical protein	0.0036	0.058	0.1028
Brugia malayi	beta-lactamase family protein	0.0036	0.058	0.1028
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.058	0.4122
Mycobacterium leprae	PROBABLE HYDROLASE	0.0045	0.0867	1
Entamoeba histolytica	acyl-coA synthetase, putative	0.0026	0.0305	0.0378
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.058	0.1028
Leishmania major	hypothetical protein, conserved	0.0063	0.1407	1
Brugia malayi	Matrixin family protein	0.009	0.2194	0.3889
Onchocerca volvulus		0.0036	0.058	0.0516
Mycobacterium ulcerans	lipase LipD	0.0036	0.058	0.1028
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0206	0.5642	1
Brugia malayi	Hemopexin family protein	0.0053	0.1088	0.1929
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.0206	0.5642	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0228	0.6293	1
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0305	0.054
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.1017	0.0931
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0036	0.058	0.0813
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.058	0.049
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0095	0.0675
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0206	0.5642	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0036	0.058	0.0813
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0095	0.0168
Onchocerca volvulus		0.0037	0.0626	0.0602
Mycobacterium tuberculosis	Conserved protein	0.0036	0.058	0.0813

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 32 %	Binding affinity to LAMR1 in human HeLa cells assessed as maximal cell attachment to compound coated plates after 3 hrs by hemocytometer	ChEMBL.	19950927
Activity (binding)	= 56 %	Binding affinity to LAMR1 in human HT1080 cells assessed as maximal cell attachment to compound coated plates after 3 hrs by hemocytometer	ChEMBL.	19950927
Activity (binding)	= 63 %	Binding affinity to LAMR1 in mouse B16-F10 cells assessed as maximal cell attachment to compound coated plates after 3 hrs by hemocytometer	ChEMBL.	19950927

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: CHEMBL576103

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 1077345