TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 453.556 | Formula: C20H31N5O5S
H donors: 5 H acceptors: 5 LogP: 0.2 Rotable bonds: 13
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@H](C(=O)NCC(=O)NCc1ccc(cc1)C(=N)N)NS(=O)(=O)CC1CCCCC1
InChi: 1S/C20H31N5O5S/c21-19(22)16-8-6-14(7-9-16)10-23-18(27)11-24-20(28)17(12-26)25-31(29,30)13-15-4-2-1-3-5-15/h6-9,15,17,25-26H,1-5,10-13H2,(H3,21,22)(H,23,27)(H,24,28)/t17-/m1/s1
InChiKey: MXIQAZDBFHHAPP-QGZVFWFLSA-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	coagulation factor X	Starlite/ChEMBL	References
Homo sapiens	coagulation factor II (thrombin)	Starlite/ChEMBL	References
Homo sapiens	plasminogen activator, urokinase	Starlite/ChEMBL	References
Homo sapiens	protease, serine, 1 (trypsin 1)	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
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126639	All targets in OG5_126639
Onchocerca volvulus		Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma japonicum	ko:K09639 transmembrane protease, serine 8, putative	Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	Get druggable targets OG5_126639	All targets in OG5_126639
Onchocerca volvulus		Get druggable targets OG5_126639	All targets in OG5_126639
Brugia malayi	Trypsin family protein	Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma japonicum	ko:K09639 transmembrane protease, serine 8, putative	Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	Get druggable targets OG5_126639	All targets in OG5_126639
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126639	All targets in OG5_126639

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	Mastin	plasminogen activator, urokinase	414 aa	340 aa	24.4 %
Brugia malayi	Trypsin family protein	protease, serine, 1 (trypsin 1)	247 aa	287 aa	21.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	enteropeptidase	0.0022	0.001	0.0001
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0273	0.3636	0.3581
Brugia malayi	jmjC domain containing protein	0.0026	0.0066	0.0057
Schistosoma mansoni	cytochrome B5	0.0081	0.0865	0.0855
Brugia malayi	FAD binding domain containing protein	0.0715	1	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0026	0.0066	0.0056
Entamoeba histolytica	type A flavoprotein, putative	0.0273	0.3636	1
Trichomonas vaginalis	NADPH fad oxidoreductase, putative	0.0634	0.8828	0.8818
Brugia malayi	FAD binding domain containing protein	0.0441	0.6057	0.6054
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0715	1	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0203	0.2622	0.2559
Leishmania major	hypothetical protein, conserved	0.0083	0.0895	0.0033
Echinococcus multilocularis	NADH cytochrome b5 reductase 3	0.0081	0.0865	0.0857
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0715	1	1
Loa Loa (eye worm)	hypothetical protein	0.0022	0.001	0.001
Brugia malayi	Bromodomain containing protein	0.0027	0.0077	0.0068
Plasmodium falciparum	cysteine repeat modular protein 1	0.0083	0.0895	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0101	0.0101
Brugia malayi	diaphorase	0.0081	0.0865	0.0857
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0715	1	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0194	0.0194
Onchocerca volvulus		0.0022	0.001	0.0068
Loa Loa (eye worm)	diaphorase	0.0081	0.0865	0.0865
Brugia malayi	Trypsin-like protease protein 5	0.0022	0.001	0.0001
Schistosoma mansoni	jumonji domain containing protein	0.0053	0.0453	0.0443
Loa Loa (eye worm)	cytochrome b5 reductase 4	0.0081	0.0865	0.0865
Loa Loa (eye worm)	hypothetical protein	0.0022	0.001	0.001
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0715	1	1
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0029	0.0114	0.074
Echinococcus granulosus	chromobox protein 1	0.0048	0.0391	0.0383
Trypanosoma cruzi	hypothetical protein, conserved	0.0083	0.0895	0.0033
Brugia malayi	Bromodomain containing protein	0.0052	0.0445	0.0436
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0715	1	1
Brugia malayi	flavodoxin family protein	0.0273	0.3636	0.363
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0715	1	1
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0715	1	1
Plasmodium vivax	hypothetical protein, conserved	0.0273	0.3636	0.3033
Echinococcus granulosus	tissue type plasminogen activator	0.0083	0.0895	0.0886
Onchocerca volvulus		0.0022	0.001	0.0068
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0203	0.2622	0.2559
Loa Loa (eye worm)	hypothetical protein	0.0083	0.0895	0.0895
Schistosoma mansoni	chromobox protein	0.0048	0.0391	0.0381
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0203	0.2622	0.2559
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0078	0.0078
Trichomonas vaginalis	chromobox protein, putative	0.0048	0.0391	0.0309
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0715	1	1
Mycobacterium ulcerans	monooxygenase	0.0081	0.0865	0.0855
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0715	1	1
Brugia malayi	Trypsin family protein	0.0022	0.001	0.0001
Schistosoma mansoni	NADH-cytochrome B5 reductase	0.0081	0.0865	0.0855
Loa Loa (eye worm)	hypothetical protein	0.0022	0.001	0.001
Leishmania major	p450 reductase, putative	0.0715	1	1
Trypanosoma cruzi	NADPH--cytochrome P450 reductase, putative	0.0273	0.3636	0.3033
Toxoplasma gondii	kringle domain-containing protein	0.0083	0.0895	0.0076
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0402	0.0402
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0273	0.3636	0.3581
Brugia malayi	jmjC domain containing protein	0.0066	0.065	0.0642
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0025	0.0053	0.0044
Echinococcus granulosus	transmembrane protease serine 3	0.0022	0.001	0.0001
Schistosoma mansoni	diflavin oxidoreductase	0.0355	0.4807	0.4802
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0203	0.2622	0.2559
Loa Loa (eye worm)	hypothetical protein	0.003	0.0121	0.0121
Brugia malayi	Trypsin family protein	0.0128	0.1544	0.1537
Echinococcus multilocularis	transmembrane protease serine 3	0.0022	0.001	0.0001
Brugia malayi	Kringle domain containing protein	0.0083	0.0895	0.0886
Chlamydia trachomatis	sulfite reductase	0.0441	0.6057	1
Echinococcus multilocularis	glycoprotein Antigen 5	0.0022	0.001	0.0001
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0022	0.001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0128	0.1544	0.1544
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0203	0.2622	0.2559
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0715	1	1
Brugia malayi	hypothetical protein	0.0022	0.001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0022	0.001	0.001
Loa Loa (eye worm)	jmjC domain-containing protein	0.0026	0.0066	0.0066
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0041	0.0291	0.0283
Loa Loa (eye worm)	hypothetical protein	0.0128	0.1544	0.1544
Onchocerca volvulus		0.0081	0.0865	0.56
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0066	0.065	0.0642
Onchocerca volvulus		0.0106	0.1227	0.7945
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0441	0.6057	0.6057
Echinococcus multilocularis	tissue type plasminogen activator	0.0083	0.0895	0.0886
Echinococcus granulosus	cytochrome b5 reductase 4	0.0081	0.0865	0.0857
Loa Loa (eye worm)	glutaminase	0.019	0.2433	0.2433
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0203	0.2622	0.2559
Plasmodium falciparum	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.0273	0.3636	0.3033
Trichomonas vaginalis	chromobox protein, putative	0.0048	0.0391	0.0309
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0022	0.001	0.0001
Schistosoma mansoni	cytochrome P450 reductase	0.0715	1	1
Brugia malayi	glutaminase DH11.1	0.019	0.2433	0.2426
Plasmodium falciparum	nitric oxide synthase, putative	0.0715	1	1
Mycobacterium ulcerans	oxidoreductase	0.0081	0.0865	0.0855
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0715	1	1
Brugia malayi	Trypsin family protein	0.0022	0.001	0.0001
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0099	0.1124	0.1115
Trichomonas vaginalis	chromobox protein, putative	0.0029	0.0114	0.003
Trypanosoma brucei	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.0273	0.3636	0.3033
Echinococcus granulosus	Mastin	0.0022	0.001	0.0001
Onchocerca volvulus		0.0128	0.1544	1
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0715	1	1
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0066	0.065	0.0642
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0022	0.001	0.0001
Schistosoma mansoni	NADPH flavin oxidoreductase	0.036	0.4886	0.488
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0027	0.0085	0.0548
Echinococcus multilocularis	methionine synthase reductase	0.0441	0.6057	0.6054
Mycobacterium ulcerans	glutaminase	0.019	0.2433	0.2425
Loa Loa (eye worm)	heterochromatin protein 1	0.0048	0.0391	0.0391
Echinococcus granulosus	glycoprotein Antigen 5	0.0022	0.001	0.0001
Giardia lamblia	Nitric oxide synthase, inducible	0.0634	0.8828	1
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.0273	0.3636	0.3033
Entamoeba histolytica	type A flavoprotein, putative	0.0273	0.3636	1
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0083	0.0895	0.0033
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0715	1	1
Brugia malayi	Heterochromatin protein 1	0.0048	0.0391	0.0383
Giardia lamblia	Hypothetical protein	0.0634	0.8828	1
Giardia lamblia	Fructose-bisphosphate aldolase	0.0203	0.2622	0.2207
Mycobacterium ulcerans	flavodoxin reductase Hmp	0.0081	0.0865	0.0855
Trypanosoma cruzi	p450 reductase, putative	0.0715	1	1
Echinococcus multilocularis	jumonji domain containing protein	0.0028	0.01	0.0091
Echinococcus multilocularis	enteropeptidase	0.0022	0.001	0.0001
Loa Loa (eye worm)	TK/ROR protein kinase	0.0083	0.0895	0.0895
Trichomonas vaginalis	chromobox protein, putative	0.0029	0.0114	0.003
Schistosoma mansoni	hypothetical protein	0.0083	0.0895	0.0885
Echinococcus granulosus	NADH cytochrome b5 reductase 3	0.0081	0.0865	0.0857
Entamoeba histolytica	type A flavoprotein, putative	0.0273	0.3636	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0042	0.0296	0.0296
Echinococcus multilocularis	cytochrome b5 reductase 4	0.0081	0.0865	0.0857
Echinococcus multilocularis	Mastin	0.0022	0.001	0.0001
Echinococcus multilocularis	chromobox protein 1	0.0048	0.0391	0.0383
Treponema pallidum	flavodoxin	0.0273	0.3636	1
Onchocerca volvulus		0.0022	0.001	0.0068
Entamoeba histolytica	type A flavoprotein, putative	0.0273	0.3636	1
Onchocerca volvulus		0.0083	0.0895	0.5793
Echinococcus granulosus	chromobox protein 1	0.0048	0.0391	0.0383
Entamoeba histolytica	type A flavoprotein, putative	0.0273	0.3636	1
Loa Loa (eye worm)	flavodoxin family protein	0.0273	0.3636	0.3636
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0099	0.1124	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0041	0.0291	0.0283
Brugia malayi	Protein kinase domain containing protein	0.0083	0.0895	0.0886
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.0441	0.6057	0.6053
Mycobacterium ulcerans	electron transfer protein FdxB	0.0081	0.0865	0.0855
Echinococcus multilocularis	chromobox protein 1	0.0048	0.0391	0.0383
Echinococcus multilocularis	lysine specific demethylase 5A	0.0025	0.0047	0.0038
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0203	0.2622	0.2559
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0099	0.1124	0.5
Mycobacterium ulcerans	oxygenase	0.0081	0.0865	0.0855
Leishmania major	cytochrome P450 reductase, putative	0.0634	0.8828	0.8717
Loa Loa (eye worm)	trypsin family protein	0.0022	0.001	0.001
Brugia malayi	Trypsin family protein	0.0022	0.001	0.0001
Leishmania major	hypothetical protein, conserved	0.0273	0.3636	0.3033
Brugia malayi	Cytochrome b5-like Heme/Steroid binding domain containing protein	0.0081	0.0865	0.0857
Treponema pallidum	fructose-bisphosphate aldolase	0.0203	0.2622	0.6342
Echinococcus granulosus	cytochrome b5 reductase 4	0.0081	0.0865	0.0857
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.0273	0.3636	0.3033
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0085	0.0085
Echinococcus granulosus	jumonji domain containing protein	0.0028	0.01	0.0091
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0715	1	1
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0715	1	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0128	0.1544	0.1536
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0128	0.1544	0.1536
Onchocerca volvulus		0.0022	0.001	0.0068
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0022	0.001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0715	1	1
Echinococcus granulosus	lysine specific demethylase 5A	0.0026	0.0066	0.0057
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0025	0.0053	0.0044
Toxoplasma gondii	flavodoxin domain-containing protein	0.0355	0.4807	1
Schistosoma mansoni	glutaminase	0.019	0.2433	0.2425
Trichomonas vaginalis	glutaminase, putative	0.019	0.2433	0.2368
Loa Loa (eye worm)	hypothetical protein	0.0022	0.001	0.001
Echinococcus granulosus	methionine synthase reductase	0.0441	0.6057	0.6054
Plasmodium vivax	flavodoxin domain containing protein	0.0634	0.8828	0.8717
Schistosoma mansoni	chromobox protein	0.0048	0.0391	0.0381
Mycobacterium ulcerans	flavodoxin oxidoreductase	0.0081	0.0865	0.0855
Schistosoma mansoni	bromodomain containing protein	0.0044	0.0327	0.0317
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0022	0.001	0.0001
Toxoplasma gondii	flavodoxin domain-containing protein	0.0355	0.4807	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0026	0.0066	0.0056
Trichomonas vaginalis	sulfite reductase, putative	0.0715	1	1
Brugia malayi	chromobox protein homolog 3	0.0027	0.0085	0.0076
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0273	0.3636	0.3581
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0203	0.2622	0.2559
Plasmodium falciparum	NADPH--cytochrome P450 reductase, putative	0.0273	0.3636	0.3033
Loa Loa (eye worm)	glutaminase 2	0.019	0.2433	0.2433
Onchocerca volvulus		0.0022	0.001	0.0068
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0273	0.3636	0.3581

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.048 uM	In vitro inhibition of plasminogen activator urokinase.	ChEMBL.	11844691
Ki (binding)	= 0.048 uM	In vitro inhibition of plasminogen activator urokinase.	ChEMBL.	11844691
Ki (binding)	= 0.11 uM	In vitro inhibition of trypsin.	ChEMBL.	11844691
Ki (binding)	= 0.11 uM	In vitro inhibition of trypsin.	ChEMBL.	11844691
Ki (binding)	= 2 uM	In vitro inhibition of Coagulation factor Xa.	ChEMBL.	11844691
Ki (binding)	= 2 uM	In vitro inhibition of Coagulation factor Xa.	ChEMBL.	11844691
Ki (binding)	= 10 uM	In vitro inhibition of thrombin.	ChEMBL.	11844691
Ki (binding)	= 10 uM	In vitro inhibition of thrombin.	ChEMBL.	11844691
Ki (binding)	= 17 uM	In vitro inhibition of Plasmin.	ChEMBL.	11844691
Ki (binding)	= 17 uM	In vitro inhibition of Plasmin.	ChEMBL.	11844691

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: CHEMBL158814

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 272827