TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1021.17 | Formula: C50H72N10O13
H donors: 10 H acceptors: 12 LogP: 2.51 Rotable bonds: 22
Rule of 5 violations (Lipinski): 4
SMILES: CCCCCC(=O)N[C@H](C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(cc2)O)N(C)C(=O)[C@@H](N2C(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCCNC(=N)N)CC[C@H]2O)Cc1ccccc1)C(C)C)CCC(=O)O
InChi: 1S/C50H72N10O13/c1-6-7-9-16-38(62)54-34(22-24-40(64)65)44(67)58-42-29(4)73-49(72)41(28(2)3)57-45(68)36(26-31-17-19-32(61)20-18-31)59(5)48(71)37(27-30-13-10-8-11-14-30)60-39(63)23-21-35(47(60)70)56-43(66)33(55-46(42)69)15-12-25-53-50(51)52/h8,10-11,13-14,17-20,28-29,33-37,39,41-42,61,63H,6-7,9,12,15-16,21-27H2,1-5H3,(H,54,62)(H,55,69)(H,56,66)(H,57,68)(H,58,67)(H,64,65)(H4,51,52,53)/t29-,33+,34+,35+,36+,37+,39-,41+,42+/m1/s1
InChiKey: NYXUAFLMUQAJPS-AYGLBTBXSA-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	plasminogen activator, tissue	Starlite/ChEMBL	References
Homo sapiens	coagulation factor II (thrombin)	Starlite/ChEMBL	References
Homo sapiens	coagulation factor XI	Starlite/ChEMBL	References
Homo sapiens	plasminogen	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Neospora caninum	hypothetical protein	Get druggable targets OG5_134971	All targets in OG5_134971
Toxoplasma gondii	PAN domain-containing protein	Get druggable targets OG5_134971	All targets in OG5_134971
Neospora caninum	hypothetical protein	Get druggable targets OG5_134971	All targets in OG5_134971
Toxoplasma gondii	PAN domain-containing protein	Get druggable targets OG5_134971	All targets in OG5_134971
Neospora caninum	hypothetical protein	Get druggable targets OG5_134971	All targets in OG5_134971

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)	PAN domain-containing protein	0.004	0.0738	0.5153
Brugia malayi	PAN domain containing protein	0.004	0.0738	0.4681
Loa Loa (eye worm)	trypsin family protein	0.0015	0.0127	0.0887
Loa Loa (eye worm)	hypothetical protein	0.005	0.097	0.6769
Brugia malayi	Protein kinase domain containing protein	0.0069	0.1433	1
Toxoplasma gondii	PAN domain-containing protein	0.004	0.0738	0.0579
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0172	0.0172
Onchocerca volvulus		0.004	0.0738	0.4681
Loa Loa (eye worm)	PAN domain-containing protein	0.004	0.0738	0.5153
Schistosoma mansoni	sex comb on midleg homolog	0.005	0.097	0.0854
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.063	0.3848
Loa Loa (eye worm)	MBCTL1	0.0057	0.1135	0.7921
Schistosoma mansoni	hypothetical protein	0.0016	0.0172	0.0046
Schistosoma mansoni	hypothetical protein	0.0307	0.712	0.7082
Echinococcus granulosus	Mastin	0.0015	0.0127	0.0127
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0015	0.0127	0.0127
Brugia malayi	mbt repeat family protein	0.005	0.097	0.6455
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0127	0.0887
Plasmodium falciparum	cysteine repeat modular protein 1	0.0069	0.1433	1
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.002	0.0248	0.5
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.002	0.0248	0.0248
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.02	0.457	0.457
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0172	0.0172
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0172	0.0172
Onchocerca volvulus		0.004	0.0738	0.4681
Leishmania major	hypothetical protein, conserved	0.0069	0.1433	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0127	0.0887
Echinococcus multilocularis	glycoprotein Antigen 5	0.0015	0.0127	0.0127
Toxoplasma gondii	PAN domain-containing protein	0.0373	0.8716	1
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0172	0.0345
Onchocerca volvulus		0.004	0.0738	0.4681
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0172	0.0345
Loa Loa (eye worm)	PAN domain-containing protein	0.004	0.0738	0.5153
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.02	0.457	0.457
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0052	0.1024	0.6866
Schistosoma mansoni	cpg binding protein	0.0032	0.0537	0.0415
Loa Loa (eye worm)	hypothetical protein	0.004	0.0738	0.5153
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0015	0.0127	0.0127
Toxoplasma gondii	microneme protein MIC17C	0.004	0.0738	0.0579
Onchocerca volvulus		0.004	0.0738	0.4681
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.002	0.0248	0.5
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0127	0.0887
Loa Loa (eye worm)	hypothetical protein	0.004	0.0738	0.5153
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.005	0.097	0.0854
Onchocerca volvulus		0.004	0.0738	0.4681
Schistosoma mansoni	ap endonuclease	0.002	0.0248	0.0122
Echinococcus granulosus	glycoprotein Antigen 5	0.0015	0.0127	0.0127
Toxoplasma gondii	PAN domain-containing protein	0.004	0.0738	0.0579
Onchocerca volvulus		0.004	0.0738	0.4681
Loa Loa (eye worm)	hypothetical protein	0.004	0.0738	0.5153
Toxoplasma gondii	PAN domain-containing protein	0.0373	0.8716	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0064	0.13	0.1188
Brugia malayi	PAN domain containing protein	0.004	0.0738	0.4681
Echinococcus multilocularis	enteropeptidase	0.0015	0.0127	0.0127
Onchocerca volvulus		0.004	0.0738	0.4681
Brugia malayi	PAN domain containing protein	0.004	0.0738	0.4681
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.005	0.097	0.6455
Toxoplasma gondii	microneme protein MIC4	0.004	0.0738	0.0579
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0052	0.1024	0.7144
Toxoplasma gondii	hypothetical protein	0.004	0.0738	0.0579
Brugia malayi	PAN domain containing protein	0.004	0.0738	0.4681
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0172	0.1201
Echinococcus granulosus	tissue type plasminogen activator	0.0069	0.1433	0.1433
Schistosoma mansoni	hypothetical protein	0.0016	0.0172	0.0046
Brugia malayi	exodeoxyribonuclease III family protein	0.002	0.0248	0.0925
Trichomonas vaginalis	ap endonuclease, putative	0.002	0.0248	0.5
Schistosoma mansoni	hypothetical protein	0.0427	1	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.0738	0.5153
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0052	0.1024	0.6866
Brugia malayi	PAN domain containing protein	0.004	0.0738	0.4681
Echinococcus granulosus	enteropeptidase	0.0015	0.0127	0.0127
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0127	0.0887
Toxoplasma gondii	subtilisin SUB12	0.004	0.0738	0.0579
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0069	0.1433	1
Treponema pallidum	exodeoxyribonuclease (exoA)	0.002	0.0248	0.5
Schistosoma mansoni	hypothetical protein	0.0016	0.0172	0.0046
Echinococcus granulosus	polycomb protein SCMH1	0.005	0.097	0.097
Echinococcus multilocularis	polycomb protein SCMH1	0.005	0.097	0.097
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.002	0.0248	0.5
Echinococcus granulosus	cpg binding protein	0.0032	0.0537	0.0537
Toxoplasma gondii	microneme protein MIC17A	0.004	0.0738	0.0579
Echinococcus multilocularis	cpg binding protein	0.0032	0.0537	0.0537
Echinococcus granulosus	SAM and MBT domain containing protein	0.005	0.097	0.097
Echinococcus granulosus	transmembrane protease serine 3	0.0015	0.0127	0.0127
Brugia malayi	Kringle domain containing protein	0.0069	0.1433	1
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.002	0.0248	0.5
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0057	0.1135	0.1135
Toxoplasma gondii	PAN domain-containing protein	0.004	0.0738	0.0579
Onchocerca volvulus		0.003	0.0496	0.2822
Brugia malayi	PAN domain containing protein	0.004	0.0738	0.4681
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0172	0.0172
Onchocerca volvulus		0.0069	0.1433	1
Toxoplasma gondii	hypothetical protein	0.004	0.0738	0.0579
Trypanosoma cruzi	hypothetical protein, conserved	0.0069	0.1433	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.1135	0.7921
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0057	0.1135	0.7718
Brugia malayi	PAN domain containing protein	0.004	0.0738	0.4681
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0057	0.1135	0.1135
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.002	0.0248	0.173
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.002	0.0248	0.5
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0127	0.0887
Schistosoma mansoni	hypothetical protein	0.0177	0.4013	0.3936
Schistosoma mansoni	hypothetical protein	0.0069	0.1433	0.1323
Echinococcus granulosus	geminin	0.0177	0.4013	0.4013
Loa Loa (eye worm)	PAN domain-containing protein	0.004	0.0738	0.5153
Toxoplasma gondii	microneme protein, putative	0.004	0.0738	0.0579
Brugia malayi	CXXC zinc finger family protein	0.003	0.0496	0.2822
Loa Loa (eye worm)	PAN domain-containing protein	0.004	0.0738	0.5153
Loa Loa (eye worm)	TK/ROR protein kinase	0.0069	0.1433	1
Echinococcus multilocularis	geminin	0.0177	0.4013	0.4013
Loa Loa (eye worm)	hypothetical protein	0.004	0.0738	0.5153
Onchocerca volvulus		0.004	0.0738	0.4681
Loa Loa (eye worm)	CXXC zinc finger family protein	0.003	0.0496	0.3459
Brugia malayi	PAN domain containing protein	0.004	0.0738	0.4681
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.002	0.0248	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0127	0.0887
Echinococcus multilocularis	transmembrane protease serine 3	0.0015	0.0127	0.0127
Echinococcus multilocularis	tissue type plasminogen activator	0.0069	0.1433	0.1433
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0172	0.1201
Onchocerca volvulus		0.005	0.097	0.6455
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0172	0.0172
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0057	0.1135	0.1021
Toxoplasma gondii	PAN/Apple domain-containing protein	0.004	0.0738	0.0579
Loa Loa (eye worm)	hypothetical protein	0.0052	0.1024	0.7144
Echinococcus granulosus	histone acetyltransferase MYST2	0.0057	0.1135	0.1135
Brugia malayi	mbt repeat family protein	0.005	0.097	0.6455
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0057	0.1135	0.1135
Loa Loa (eye worm)	hypothetical protein	0.0036	0.063	0.4394
Loa Loa (eye worm)	hypothetical protein	0.0069	0.1433	1
Onchocerca volvulus		0.004	0.0738	0.4681
Schistosoma mansoni	hypothetical protein	0.0016	0.0172	0.0046
Echinococcus granulosus	GPCR family 2	0.0016	0.0172	0.0172
Echinococcus multilocularis	dnaJ subfamily B	0.0427	1	1
Echinococcus multilocularis	Mastin	0.0015	0.0127	0.0127
Trichomonas vaginalis	ap endonuclease, putative	0.002	0.0248	0.5
Loa Loa (eye worm)	mbt repeat family protein	0.005	0.097	0.6769
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0127	0.0887
Brugia malayi	PAN domain containing protein	0.004	0.0738	0.4681
Onchocerca volvulus		0.004	0.0738	0.4681
Loa Loa (eye worm)	hypothetical protein	0.004	0.0738	0.5153
Echinococcus multilocularis	SAM and MBT domain containing protein	0.005	0.097	0.097
Schistosoma mansoni	hypothetical protein	0.0177	0.4013	0.3936
Schistosoma mansoni	hypothetical protein	0.0036	0.063	0.0509
Toxoplasma gondii	kringle domain-containing protein	0.0069	0.1433	0.1399
Schistosoma mansoni	sex comb on midleg homolog	0.005	0.097	0.0854
Loa Loa (eye worm)	hypothetical protein	0.004	0.0738	0.5153
Toxoplasma gondii	1,3(4)-beta-glucanase	0.004	0.0738	0.0579
Onchocerca volvulus		0.004	0.0738	0.4681
Brugia malayi	PAN domain containing protein	0.004	0.0738	0.4681
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0015	0.0127	0.0127
Toxoplasma gondii	PAN domain-containing protein	0.004	0.0738	0.0579
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0057	0.1138	0.1051
Schistosoma mansoni	cpg binding protein	0.0032	0.0537	0.0415
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0015	0.0127	0.0127
Toxoplasma gondii	microneme protein MIC17B	0.004	0.0738	0.0579
Schistosoma mansoni	ap endonuclease	0.002	0.0248	0.0122
Schistosoma mansoni	cpg binding protein	0.003	0.0496	0.0373
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.002	0.0248	0.0248

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3.9 nM	Inhibition of factor 11a	ChEMBL.	20405925
IC50 (binding)	= 0.49 uM	Inhibition of plasmin	ChEMBL.	20405925
IC50 (binding)	> 2.5 uM	Inhibition of human tissue plasminogen activator	ChEMBL.	20405925
IC50 (binding)	> 2.5 uM	Inhibition of thrombin	ChEMBL.	20405925
IC50 (binding)	> 605 uM	Inhibition of human LMW urokinase	ChEMBL.	20405925
Inhibition (binding)		Inhibition of thrombin at < 2.5 uM	ChEMBL.	20405925
Inhibition (binding)		Inhibition of human tissue plasminogen activator at < 2.5 uM	ChEMBL.	20405925

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: CHEMBL1172449

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 1217642