TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 576.13 | Formula: C26H30ClN5O4S2
H donors: 1 H acceptors: 5 LogP: 3.36 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: CN1CCc2c(C1)sc(n2)C(=O)N1CCN(CC1C(=O)NC(C)C)S(=O)(=O)c1ccc2c(c1)ccc(c2)Cl
InChi: 1S/C26H30ClN5O4S2/c1-16(2)28-24(33)22-14-31(38(35,36)20-7-5-17-12-19(27)6-4-18(17)13-20)10-11-32(22)26(34)25-29-21-8-9-30(3)15-23(21)37-25/h4-7,12-13,16,22H,8-11,14-15H2,1-3H3,(H,28,33)
InChiKey: QWXSOLJLDGVQNB-UHFFFAOYSA-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

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
Trypanosoma brucei	beta tubulin	0.0048	0.0601	0.153
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.0031	0.0259	0.0259
Echinococcus multilocularis	tissue type plasminogen activator	0.0021	0.0052	0.0052
Leishmania major	beta tubulin	0.0048	0.0601	1
Echinococcus multilocularis	beta tubulin	0.0048	0.0601	0.0601
Loa Loa (eye worm)	mbt repeat family protein	0.0051	0.0667	0.1473
Loa Loa (eye worm)	tubulin beta-1 chain	0.0048	0.0601	0.1329
Schistosoma mansoni	sex comb on midleg homolog	0.0051	0.0667	0.1097
Brugia malayi	Kringle domain containing protein	0.0021	0.0052	0.0115
Entamoeba histolytica	fatty acid elongase, putative	0.0042	0.0467	0.7768
Trypanosoma brucei	RNA helicase, putative	0.0211	0.3932	1
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.002	0.0016	0.0036
Trypanosoma cruzi	beta tubulin, putative	0.0048	0.0601	1
Schistosoma mansoni	hypothetical protein	0.0021	0.0052	0.0085
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	0.032	0.6163	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0021	0.0052	0.0863
Brugia malayi	Pre-SET motif family protein	0.0032	0.0274	0.0605
Loa Loa (eye worm)	BEN-1 protein	0.0048	0.0601	0.1329
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0048	0.0601	0.0601
Echinococcus granulosus	tubulin beta 4A class IVa	0.0048	0.0601	0.0601
Loa Loa (eye worm)	hypothetical protein	0.024	0.4525	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.0032	0.0274	0.0274
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	0.032	0.6163	1
Entamoeba histolytica	hypothetical protein	0.0037	0.0381	0.6336
Onchocerca volvulus		0.0051	0.0667	0.1287
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.002	0.0016	0.0027
Leishmania major	beta tubulin	0.0048	0.0601	1
Brugia malayi	hypothetical protein	0.0037	0.0381	0.0842
Loa Loa (eye worm)	BEN-1 protein	0.0048	0.0601	0.1329
Brugia malayi	hypothetical protein	0.024	0.4525	1
Brugia malayi	brahma associated protein 60 kDa	0.0031	0.0259	0.0572
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0058	0.0812	0.1794
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0052	0.0115
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.002	0.0016	0.0027
Echinococcus granulosus	tubulin beta 1 chain	0.0048	0.0601	0.0601
Plasmodium vivax	hypothetical protein, conserved	0.0031	0.0259	0.042
Leishmania major	beta tubulin	0.0048	0.0601	1
Loa Loa (eye worm)	brahma associated protein	0.0031	0.0259	0.0572
Echinococcus multilocularis	Tubulin beta 2C chain	0.0048	0.0601	0.0601
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0021	0.0052	0.0084
Echinococcus granulosus	Tubulin beta 2C chain	0.0048	0.0601	0.0601
Trypanosoma brucei	beta tubulin	0.0048	0.0601	0.153
Trichomonas vaginalis	tubulin gamma chain, putative	0.0048	0.0601	0.1246
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0206	0.3833	0.3833
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.002	0.0016	0.0274
Schistosoma mansoni	hypothetical protein	0.0037	0.0381	0.0627
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0051	0.0667	0.1287
Schistosoma mansoni	hypothetical protein	0.0031	0.0259	0.0426
Entamoeba histolytica	fatty acid elongase, putative	0.0042	0.0467	0.7768
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.0031	0.0259	0.0259
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0051	0.0667	0.0667
Echinococcus multilocularis	survival motor neuron protein 1	0.024	0.4525	0.4525
Entamoeba histolytica	tubulin family protein	0.0048	0.0601	1
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0051	0.0667	0.1097
Loa Loa (eye worm)	tubulin beta-4 chain	0.0048	0.0601	0.1329
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0224	0.4196	0.9274
Schistosoma mansoni	hypothetical protein	0.0049	0.0618	0.1017
Echinococcus granulosus	Tubulin beta 2C chain	0.0048	0.0601	0.0601
Schistosoma mansoni	transcription factor LCR-F1	0.0037	0.0381	0.0627
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0032	0.0274	0.0274
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0037	0.0381	0.0381
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0206	0.3833	0.3833
Echinococcus multilocularis	Tubulin beta 2C chain	0.0048	0.0601	0.0601
Leishmania major	beta tubulin	0.0048	0.0601	1
Leishmania major	beta tubulin	0.0048	0.0601	1
Loa Loa (eye worm)	MBCTL1	0.0058	0.0812	0.1794
Leishmania major	beta tubulin	0.0048	0.0601	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0274	0.0451
Entamoeba histolytica	fatty acid elongase, putative	0.0042	0.0467	0.7768
Toxoplasma gondii	beta tubulin	0.0048	0.0601	1
Schistosoma mansoni	brg-1 associated factor	0.0031	0.0259	0.0426
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.002	0.0016	0.0274
Echinococcus granulosus	survival motor neuron protein 1	0.024	0.4525	0.4525
Leishmania major	beta tubulin	0.0048	0.0601	1
Trichomonas vaginalis	tubulin, putative	0.0048	0.0601	0.1246
Plasmodium vivax	tubulin beta chain, putative	0.0048	0.0601	0.0976
Leishmania major	beta tubulin	0.0048	0.0601	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0274	0.0451
Schistosoma mansoni	tubulin subunit beta	0.0048	0.0601	0.099
Toxoplasma gondii	beta-1 tubulin, putative	0.0048	0.0601	1
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.002	0.0016	0.0274
Entamoeba histolytica	hypothetical protein	0.0037	0.0381	0.6336
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0274	0.0605
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.0031	0.0259	0.0572
Toxoplasma gondii	exonuclease III APE	0.002	0.0016	0.0274
Schistosoma mansoni	hypothetical protein	0.0316	0.6078	1
Trypanosoma brucei	beta tubulin	0.0048	0.0601	0.153
Leishmania major	beta tubulin	0.0048	0.0601	1
Leishmania major	hypothetical protein, conserved	0.0021	0.0052	0.0863
Schistosoma mansoni	tubulin subunit beta	0.0048	0.0601	0.099
Leishmania major	beta tubulin	0.0048	0.0601	1
Brugia malayi	mbt repeat family protein	0.0051	0.0667	0.1473
Echinococcus multilocularis	SWI:SNF matrix associated	0.0031	0.0259	0.0259
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0048	0.0601	0.1246
Leishmania major	beta tubulin	0.0048	0.0601	1
Schistosoma mansoni	tubulin subunit beta	0.0048	0.0601	0.099
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.002	0.0016	0.0274
Onchocerca volvulus		0.0032	0.0274	0.0465
Toxoplasma gondii	beta-tubulin, putative	0.0048	0.0601	1
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.002	0.0016	0.0016
Echinococcus granulosus	Tubulin beta 2C chain	0.0048	0.0601	0.0601
Echinococcus multilocularis	polycomb protein SCMH1	0.0051	0.0667	0.0667
Schistosoma mansoni	sex comb on midleg homolog	0.0051	0.0667	0.1097
Echinococcus granulosus	SAM and MBT domain containing protein	0.0051	0.0667	0.0667
Brugia malayi	beta-tubulin, identical	0.0048	0.0601	0.1329
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0031	0.0259	0.042
Schistosoma mansoni	hypothetical protein	0.0211	0.3932	0.6469
Trichomonas vaginalis	set domain proteins, putative	0.0255	0.4829	1
Schistosoma mansoni	ap endonuclease	0.002	0.0016	0.0027
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0058	0.0812	0.0812
Giardia lamblia	Beta tubulin	0.0048	0.0601	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0048	0.0601	0.0601
Onchocerca volvulus		0.0031	0.0259	0.0433
Trichomonas vaginalis	tubulin beta chain, putative	0.0048	0.0601	0.1246
Echinococcus granulosus	tissue type plasminogen activator	0.0021	0.0052	0.0052
Brugia malayi	SWIB/MDM2 domain containing protein	0.0031	0.0259	0.0572
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0032	0.0274	0.0274
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.032	0.6163	1
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0032	0.0274	0.4553
Echinococcus granulosus	histone acetyltransferase MYST2	0.0058	0.0812	0.0812
Schistosoma mansoni	tubulin subunit beta	0.0048	0.0601	0.099
Plasmodium falciparum	cysteine repeat modular protein 1	0.0021	0.0052	0.0084
Echinococcus multilocularis	SWI:SNF matrix associated	0.0031	0.0259	0.0259
Brugia malayi	Tubulin beta-1 chain	0.0048	0.0601	0.1329
Plasmodium vivax	SET domain protein, putative	0.0032	0.0274	0.0444
Schistosoma mansoni	hypothetical protein	0.0031	0.0259	0.0426
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.0031	0.0259	0.4304
Trichomonas vaginalis	ap endonuclease, putative	0.002	0.0016	0.0034
Loa Loa (eye worm)	tubulin beta chain	0.0048	0.0601	0.1329
Echinococcus granulosus	polycomb protein SCMH1	0.0051	0.0667	0.0667
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0667	0.1473
Loa Loa (eye worm)	beta-tubulin	0.0048	0.0601	0.1329
Entamoeba histolytica	hypothetical protein	0.0037	0.0381	0.6336
Brugia malayi	Protein kinase domain containing protein	0.0021	0.0052	0.0115
Echinococcus multilocularis	Tubulin beta 2C chain	0.0048	0.0601	0.0601
Echinococcus granulosus	neuropeptide receptor A26	0.0508	1	1
Leishmania major	beta tubulin	0.0048	0.0601	1
Loa Loa (eye worm)	tubulin beta-2A chain	0.0048	0.0601	0.1329
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0031	0.0259	0.042
Echinococcus multilocularis	neuropeptide receptor A26	0.0508	1	1
Leishmania major	beta tubulin	0.0048	0.0601	1
Echinococcus granulosus	tubulin subunit beta	0.0048	0.0601	0.0601
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0274	0.0451
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	0.032	0.6163	1
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	0.032	0.6163	1
Echinococcus multilocularis	tubulin subunit beta	0.0048	0.0601	0.0601
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.0031	0.0259	0.4304
Leishmania major	beta tubulin	0.0048	0.0601	1
Echinococcus multilocularis	tubulin beta 1 chain	0.0048	0.0601	0.0601
Echinococcus multilocularis	Tubulin beta 2C chain	0.0048	0.0601	0.0601
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0032	0.0274	0.0451
Onchocerca volvulus		0.0255	0.4829	1
Entamoeba histolytica	fatty acid elongase, putative	0.0042	0.0467	0.7768
Trichomonas vaginalis	ap endonuclease, putative	0.002	0.0016	0.0034
Plasmodium falciparum	tubulin beta chain	0.0048	0.0601	0.0976
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.002	0.0016	0.0274
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.002	0.0016	0.0016
Schistosoma mansoni	hypothetical protein	0.0031	0.0259	0.0426
Leishmania major	beta tubulin	0.0048	0.0601	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0037	0.0381	0.0381
Onchocerca volvulus		0.0049	0.0618	0.1185
Chlamydia trachomatis	oxoacyl-ACP synthase III	0.032	0.6163	1
Brugia malayi	mbt repeat family protein	0.0051	0.0667	0.1473
Echinococcus multilocularis	SWI:SNF matrix associated	0.0031	0.0259	0.0259
Schistosoma mansoni	survival motor neuron protein	0.0049	0.0618	0.1017
Entamoeba histolytica	tubulin family protein	0.0048	0.0601	1
Loa Loa (eye worm)	TK/ROR protein kinase	0.0021	0.0052	0.0115
Trichomonas vaginalis	tubulin alpha chain, putative	0.0048	0.0601	0.1246
Brugia malayi	exodeoxyribonuclease III family protein	0.002	0.0016	0.0036
Echinococcus granulosus	Tubulin beta 2C chain	0.0048	0.0601	0.0601
Schistosoma mansoni	tubulin subunit beta	0.0048	0.0601	0.099
Echinococcus multilocularis	Tubulin beta 2C chain	0.0048	0.0601	0.0601
Echinococcus multilocularis	beta tubulin	0.0048	0.0601	0.0601
Echinococcus multilocularis	neuropeptide s receptor	0.0508	1	1
Schistosoma mansoni	tubulin subunit beta	0.0048	0.0601	0.099
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0812	0.1794
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0048	0.0601	0.1246
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0049	0.0618	0.1366
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0058	0.0812	0.0812
Schistosoma mansoni	ap endonuclease	0.002	0.0016	0.0027
Giardia lamblia	Beta tubulin	0.0048	0.0601	1
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0058	0.0812	0.1336
Leishmania major	beta tubulin	0.0048	0.0601	1
Entamoeba histolytica	fatty acid elongase, putative	0.0042	0.0467	0.7768
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0031	0.025	0.025
Entamoeba histolytica	hypothetical protein	0.0037	0.0381	0.6336
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.0031	0.0259	0.042
Leishmania major	beta tubulin	0.0048	0.0601	1
Brugia malayi	brahma associated protein 60 kDa	0.0031	0.0259	0.0572
Giardia lamblia	Beta tubulin	0.0048	0.0601	1
Toxoplasma gondii	kringle domain-containing protein	0.0021	0.0052	0.0863
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	0.032	0.6163	1
Trypanosoma brucei	beta tubulin	0.0048	0.0601	0.153
Echinococcus granulosus	beta tubulin	0.0048	0.0601	0.0601
Treponema pallidum	exodeoxyribonuclease (exoA)	0.002	0.0016	0.5
Echinococcus granulosus	beta tubulin	0.0048	0.0601	0.0601
Leishmania major	beta tubulin	0.0048	0.0601	1
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.002	0.0016	0.0042
Echinococcus granulosus	SWI:SNF matrix associated	0.0031	0.0259	0.0259
Brugia malayi	Pre-SET motif family protein	0.0224	0.4196	0.9274
Trichomonas vaginalis	conserved hypothetical protein	0.0031	0.0259	0.0536
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.032	0.6163	1
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0058	0.0812	0.0812

Activities

Activity type	Activity value	Assay description	Source	Reference
Concentration (functional)	= 8 uM	Anti-coagulant activity in rat plasma were evaluated with the plasma clotting time doubling concentration	ChEMBL.	15125963
Concentration (functional)	= 8.8 uM	Anti-coagulant activity in human plasma were evaluated with the plasma clotting time doubling concentration	ChEMBL.	15125963
IC50 (binding)	= 45 nM	In vitro inhibitory activity of the compound against human Coagulation factor X	ChEMBL.	15125963
IC50 (binding)	= 45 nM	In vitro inhibitory activity of the compound against human Coagulation factor X	ChEMBL.	15125963
IC50 (binding)	= 820 nM	In vitro inhibitory activity of the compound against human thrombin	ChEMBL.	15125963
IC50 (binding)	= 820 nM	In vitro inhibitory activity of the compound against human thrombin	ChEMBL.	15125963

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: CHEMBL102186

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 166352