TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 499.967 | Formula: C24H22ClN3O5S
H donors: 2 H acceptors: 4 LogP: 3.65 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)C1C[C@@H]([C@@H](C1)NC(=O)c1ccc(s1)Cl)NC(=O)c1ccc(cc1)n1ccccc1=O
InChi: 1S/C24H22ClN3O5S/c1-33-24(32)15-12-17(18(13-15)27-23(31)19-9-10-20(25)34-19)26-22(30)14-5-7-16(8-6-14)28-11-3-2-4-21(28)29/h2-11,15,17-18H,12-13H2,1H3,(H,26,30)(H,27,31)/t15?,17-,18+/m0/s1
InChiKey: MCBROZCJNODHBG-XSRYCBBQSA-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

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
Echinococcus granulosus	multidrug resistance associated protein 1	0.0072	0.0302	0.0257
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.009	0.0449	1
Schistosoma mansoni	multidrug resistance protein	0.0072	0.0302	0.6335
Giardia lamblia	Multidrug resistance-associated protein 1	0.0072	0.0302	0.0301
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.009	0.0449	0.0468
Trichomonas vaginalis	PIKK family atypical protein kinase	0.009	0.0449	1
Echinococcus granulosus	tar DNA binding protein	0.0056	0.0174	0.0129
Trichomonas vaginalis	PIKK family atypical protein kinase	0.009	0.0449	1
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.009	0.0449	0.0405
Echinococcus granulosus	serine protein kinase ATM	0.0051	0.0138	0.0092
Brugia malayi	RNA binding protein	0.0056	0.0174	0.3179
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0051	0.0138	0.3062
Brugia malayi	ABC transporter transmembrane region family protein	0.0072	0.0302	0.6335
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.004	0.0052	0.0147
Loa Loa (eye worm)	RNA binding protein	0.0056	0.0174	0.3879
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.009	0.0449	0.0405
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0072	0.0302	0.526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0051	0.0138	0.3062
Giardia lamblia	ABC transporter, putative	0.0072	0.0302	0.0301
Trichomonas vaginalis	PIKK family atypical protein kinase	0.009	0.0449	1
Trichomonas vaginalis	conserved hypothetical protein	0.0057	0.0184	0.4087
Loa Loa (eye worm)	ABC transporter transmembrane region family protein	0.0072	0.0302	0.6711
Echinococcus multilocularis	multidrug resistance associated protein 1	0.0072	0.0302	0.0257
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0297	0.6609
Echinococcus granulosus	multidrug resistance associated protein 4	0.0055	0.017	0.0124
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.009	0.0449	1
Leishmania major	hypothetical protein, conserved	0.0471	0.3462	1
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0051	0.0138	0.2269
Schistosoma mansoni	tar DNA-binding protein	0.0056	0.0174	0.3179
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0184	0.4087
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0072	0.0302	0.0907
Loa Loa (eye worm)	TAR-binding protein	0.0056	0.0174	0.3879
Echinococcus multilocularis	multidrug resistance associated protein 7	0.0072	0.0302	0.0257
Trichomonas vaginalis	PIKK family atypical protein kinase	0.009	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.009	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.009	0.0449	1
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.009	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.009	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.009	0.0449	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0072	0.0302	0.526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.009	0.0449	1
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0051	0.0138	0.0092
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.009	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.009	0.0449	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.004	0.0052	0.0006
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.004	0.0052	0.0006
Trichomonas vaginalis	PIKK family atypical protein kinase	0.009	0.0449	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0072	0.0302	0.526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.009	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.009	0.0449	1
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.009	0.0449	1
Echinococcus granulosus	multidrug resistance associated protein 7	0.0072	0.0302	0.0257
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0072	0.0302	0.526
Schistosoma mansoni	tar DNA-binding protein	0.0056	0.0174	0.3179
Trypanosoma brucei	multidrug resistance protein E	0.0072	0.0302	0.526
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0302	0.6711
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.009	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.009	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.009	0.0449	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0051	0.0138	0.2269
Echinococcus multilocularis	serine protein kinase ATM	0.0051	0.0138	0.0092
Echinococcus multilocularis	multidrug resistance associated protein 4	0.0055	0.017	0.0124
Brugia malayi	TAR-binding protein	0.0056	0.0174	0.3179
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.009	0.0449	1
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.009	0.0449	0.0468
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0051	0.0138	0.3062
Schistosoma mansoni	tar DNA-binding protein	0.0056	0.0174	0.3179
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.009	0.0449	1
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0057	0.0184	0.1478
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0046	0.1025
Schistosoma mansoni	multidrug resistance protein	0.0072	0.0302	0.6335
Trypanosoma cruzi	target of rapamycin kinase 3	0.009	0.0449	0.1352
Trichomonas vaginalis	PIKK family atypical protein kinase	0.009	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0051	0.0138	0.3062
Entamoeba histolytica	hypothetical protein	0.0072	0.0302	0.526
Echinococcus multilocularis	tar DNA binding protein	0.0056	0.0174	0.0129
Trypanosoma brucei	p-glycoprotein	0.0072	0.0302	0.526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.009	0.0449	1
Schistosoma mansoni	tar DNA-binding protein	0.0056	0.0174	0.3179
Trichomonas vaginalis	PIKK family atypical protein kinase	0.009	0.0449	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.004	0.0052	0.1157
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0056	0.0174	0.3879
Leishmania major	phosphatidylinositol 3-kinase, putative	0.009	0.0449	0.0468
Entamoeba histolytica	multidrug resistance protein, putative	0.0072	0.0302	0.526
Schistosoma mansoni	multidrug resistance protein	0.0072	0.0302	0.6335
Trichomonas vaginalis	PIKK family atypical protein kinase	0.009	0.0449	1
Trypanosoma cruzi	multidrug resistance protein E, putative	0.0072	0.0302	0.0907
Trichomonas vaginalis	PIKK family atypical protein kinase	0.009	0.0449	1
Giardia lamblia	GTOR	0.009	0.0449	1
Giardia lamblia	MRP-like ABC transporter	0.0072	0.0302	0.0301
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.009	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0057	0.0184	0.4087
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.004	0.0052	0.0147
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.009	0.0449	1
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0051	0.0138	0.0414
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0072	0.0302	0.526
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.1297	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0051	0.0138	0.3062
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0138	0.3062
Toxoplasma gondii	target of rapamycin (TOR), putative	0.009	0.0449	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0051	0.0138	0.2269
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0051	0.0138	0.0414
Brugia malayi	multidrug resistance related protein 1	0.0072	0.0302	0.6335
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.009	0.0449	0.0405
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.009	0.0449	0.1352
Trichomonas vaginalis	PIKK family atypical protein kinase	0.009	0.0449	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.009	0.0449	0.1352
Trichomonas vaginalis	PIKK family atypical protein kinase	0.009	0.0449	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0072	0.0302	0.526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0051	0.0138	0.3062
Loa Loa (eye worm)	phosphatidylinositol 3	0.009	0.0449	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0051	0.0138	0.2269
Trypanosoma cruzi	hypothetical protein, conserved	0.0454	0.3325	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.009	0.0449	0.1352
Giardia lamblia	Multidrug resistance-associated protein 1	0.0072	0.0302	0.0301
Trypanosoma cruzi	hypothetical protein	0.0055	0.017	0.0511
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.009	0.0449	0.1352
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0057	0.0184	0.1478
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0302	0.6711
Trichomonas vaginalis	PIKK family atypical protein kinase	0.009	0.0449	1
Brugia malayi	RNA recognition motif domain containing protein	0.0056	0.0174	0.3179
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.004	0.0052	0.0147
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0051	0.0138	0.3062
Trichomonas vaginalis	PIKK family atypical protein kinase	0.009	0.0449	1
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.009	0.0449	0.0468
Schistosoma mansoni	tar DNA-binding protein	0.0056	0.0174	0.3179
Trichomonas vaginalis	PIKK family atypical protein kinase	0.009	0.0449	1
Entamoeba histolytica	ABC transporter, putative	0.0072	0.0302	0.526
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0072	0.0302	0.0907
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.009	0.0449	0.0405
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0072	0.0302	0.526
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.009	0.0449	0.0468
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0051	0.0138	0.3062
Schistosoma mansoni	multidrug resistance protein	0.0072	0.0302	0.6335
Loa Loa (eye worm)	phosphatidylinositol 3	0.009	0.0449	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0046	0.1025
Trichomonas vaginalis	PIKK family atypical protein kinase	0.009	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.009	0.0449	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.004	0.0052	0.0147
Trichomonas vaginalis	PIKK family atypical protein kinase	0.009	0.0449	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.004	0.0052	0.0006
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0051	0.0138	0.0092
Loa Loa (eye worm)	multidrug resistance-associated protein	0.0056	0.0174	0.3882
Trichomonas vaginalis	PIKK family atypical protein kinase	0.009	0.0449	1
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.009	0.0449	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.004	0.0052	0.0006

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 1.8 uM	Anticoagulant potency in human plasma assessed as concentration required to double prothrombin time	ChEMBL.	17643988
Ki (binding)	= 0.39 nM	Inhibition of human factor 10a	ChEMBL.	17643988
Ki (binding)	= 0.39 nM	Inhibition of human factor 10a	ChEMBL.	17643988

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: CHEMBL399418

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 446156