TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 532.51 | Formula: C25H20F4N4O3S
H donors: 2 H acceptors: 4 LogP: 3.8 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: NCc1ccccc1n1nc(cc1C(=O)Nc1ccc(cc1F)c1ccccc1S(=O)(=O)C)C(F)(F)F
InChi: 1S/C25H20F4N4O3S/c1-37(35,36)22-9-5-3-7-17(22)15-10-11-19(18(26)12-15)31-24(34)21-13-23(25(27,28)29)32-33(21)20-8-4-2-6-16(20)14-30/h2-13H,14,30H2,1H3,(H,31,34)
InChiKey: LZFIHIOOLORBAJ-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
Oryctolagus cuniculus	Coagulation factor X	Starlite/ChEMBL	References
Homo sapiens	coagulation factor II (thrombin)	Starlite/ChEMBL	References
Homo sapiens	coagulation factor X	Starlite/ChEMBL	References
Homo sapiens	protease, serine, 1 (trypsin 1)	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
Loa Loa (eye worm)	hypothetical protein	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
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
Schistosoma japonicum	ko:K09639 transmembrane protease, serine 8, putative	Get druggable targets OG5_126639	All targets in OG5_126639
Onchocerca volvulus		Get druggable targets OG5_126639	All targets in OG5_126639
Onchocerca volvulus		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
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
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.013	0.0651	0.4123
Plasmodium vivax	SET domain protein, putative	0.003	0.0039	1
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.0032	0.0054	0.0097
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.013	0.0651	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0054	0.0097
Echinococcus multilocularis	fibrillin 1	0.0032	0.0054	0.0235
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0293	0.1638	0.3431
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0293	0.1638	0.3431
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0054	0.0097
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0208	0.1125	0.7321
Mycobacterium leprae	Probable penicillin-binding membrane protein PbpB	0.0451	0.26	0.444
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0143	0.0727	0.0845
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0083	0.0364	0.2188
Onchocerca volvulus		0.0083	0.0364	0.2574
Echinococcus granulosus	L aminoadipate semialdehyde	0.0083	0.0364	0.5358
Treponema pallidum	fructose-bisphosphate aldolase	0.0293	0.1638	0.1638
Trypanosoma brucei	DNA polymerase IV, putative	0.0041	0.0108	0.1654
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.013	0.0651	1
Brugia malayi	glutaminase DH11.1	0.0274	0.1523	1
Mycobacterium ulcerans	DNA polymerase IV	0.0041	0.0108	0.0125
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.0032	0.0054	0.0097
Brugia malayi	Pre-SET motif family protein	0.0208	0.1125	0.7321
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0108	0.1654
Treponema pallidum	penicillin-binding protein (pbp-3)	0.1438	0.8604	0.8604
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.013	0.0651	1
Mycobacterium leprae	Probable penicillin-binding protein PbpA	0.0986	0.5855	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0054	0.0097
Mycobacterium ulcerans	DNA polymerase IV	0.0041	0.0108	0.0125
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0293	0.1638	0.3431
Onchocerca volvulus		0.0123	0.0604	0.4477
Wolbachia endosymbiont of Brugia malayi	cell division protein FtsI	0.1667	1	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0054	0.0097
Schistosoma mansoni	egf-like domain protein	0.0032	0.0054	0.0097
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0118	0.0576	0.8786
Brugia malayi	Fibulin-1 precursor	0.0032	0.0054	0.0097
Brugia malayi	Calcium binding EGF domain containing protein	0.0032	0.0054	0.0097
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0123	0.0604	0.3806
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.013	0.0651	0.4123
Mycobacterium tuberculosis	Probable penicillin-binding membrane protein PbpB	0.0451	0.26	0.444
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0293	0.1638	1
Brugia malayi	polk-prov protein	0.0031	0.0047	0.0051
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0113	0.0547	0.3423
Echinococcus granulosus	Tolloid protein 1	0.0032	0.0054	0.0341
Trypanosoma brucei	DNA polymerase IV, putative	0.0041	0.0108	0.1654
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0108	0.1654
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0054	0.0097
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0113	0.0547	0.3423
Echinococcus granulosus	laminin	0.0032	0.0054	0.0341
Mycobacterium leprae	PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE	0.0774	0.4568	0.7802
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.003	0.0039	0.7326
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0047	0.0051
Treponema pallidum	penicillin-binding protein (pbp-2)	0.0774	0.4568	0.4568
Onchocerca volvulus	Arrow homolog	0.0032	0.0054	0.0114
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0143	0.0727	0.1242
Brugia malayi	Trypsin family protein	0.0123	0.0604	0.3806
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0113	0.0547	0.8404
Chlamydia trachomatis	transglycolase/transpeptidase	0.0756	0.4459	0.4459
Schistosoma mansoni	glutaminase	0.0274	0.1523	1
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.0032	0.0054	0.0097
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0123	0.0604	0.3806
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0032	0.0054	1
Mycobacterium ulcerans	bifunctional penicillin-binding protein 1A/1B PonA1	0.0774	0.4568	0.5309
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0293	0.1638	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0108	0.1654
Loa Loa (eye worm)	glutaminase 2	0.0274	0.1523	1
Mycobacterium ulcerans	glutaminase	0.0274	0.1523	0.177
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0083	0.0364	0.2188
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0106	0.0501	0.311
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0293	0.1638	0.3431
Echinococcus multilocularis	dna polymerase kappa	0.0041	0.0108	0.1117
Trypanosoma brucei	DNA polymerase kappa, putative	0.0031	0.0047	0.072
Echinococcus multilocularis	Tolloid protein 1	0.0032	0.0054	0.0235
Trypanosoma brucei	unspecified product	0.0035	0.0068	0.1037
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.013	0.0651	1
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0113	0.0547	0.8319
Echinococcus granulosus	dna polymerase kappa	0.0041	0.0108	0.1213
Mycobacterium tuberculosis	Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen	0.0533	0.3102	0.5297
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0118	0.0576	0.8773
Loa Loa (eye worm)	hypothetical protein	0.0083	0.0364	0.2188
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0604	0.3806
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0113	0.0547	0.0934
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0113	0.0547	0.8301
Mycobacterium ulcerans	penicillin-binding protein PbpA	0.0986	0.5855	0.6805
Trypanosoma brucei	DNA polymerase kappa, putative	0.0031	0.0047	0.072
Mycobacterium ulcerans	bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2	0.0533	0.3102	0.3605
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0143	0.0727	0.1242
Mycobacterium tuberculosis	Possible penicillin-binding lipoprotein	0.0306	0.1717	0.2932
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0083	0.0364	0.5307
Trypanosoma brucei	DNA polymerase IV, putative	0.0035	0.0068	0.1037
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0293	0.1638	0.3431
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0113	0.0547	0.0636
Echinococcus multilocularis	laminin	0.0032	0.0054	0.0235
Onchocerca volvulus		0.0106	0.0505	0.3689
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0108	0.1654
Mycobacterium tuberculosis	Probable penicillin-binding protein PbpA	0.0986	0.5855	1
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.013	0.0651	0.4123
Loa Loa (eye worm)	glutaminase	0.0274	0.1523	1
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.0032	0.0054	0.0097
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.013	0.0651	1
Plasmodium falciparum	holo-[acyl-carrier-protein] synthase, putative	0.0023	0	0.5
Onchocerca volvulus		0.0237	0.13	1
Mycobacterium leprae	PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN	0.0533	0.3102	0.5297
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0108	0.1654
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0113	0.0547	0.0636
Giardia lamblia	Fructose-bisphosphate aldolase	0.0293	0.1638	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0108	0.1654
Echinococcus granulosus	histone lysine methyltransferase setb	0.003	0.0039	0.0108
Mycobacterium ulcerans	penicillin-binding lipoprotein	0.0306	0.1717	0.1995
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0293	0.1638	0.3431
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0604	0.3806
Schistosoma mansoni	lipoxygenase	0.0083	0.036	0.216
Schistosoma mansoni	lipoxygenase	0.0118	0.0576	0.3617
Echinococcus granulosus	transcription factor Dp 1	0.0076	0.0317	0.4595
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0108	0.1654
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.013	0.0651	0.3975
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.0032	0.0054	0.0097
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0032	0.0054	1
Trichomonas vaginalis	set domain proteins, putative	0.0237	0.13	0.2674
Mycobacterium ulcerans	penicillin-binding membrane protein PbpB	0.1438	0.8604	1
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.013	0.0651	1
Mycobacterium leprae	POSSIBLE PENICILLIN-BINDING LIPOPROTEIN	0.0306	0.1717	0.2932
Trichomonas vaginalis	conserved hypothetical protein	0.0774	0.4568	1
Echinococcus multilocularis	transcription factor Dp 1	0.0076	0.0317	0.4536
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0293	0.1638	0.3431
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0293	0.1638	0.3431
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0108	0.1654
Treponema pallidum	penicillin-binding protein (pbp-1)	0.1667	1	1
Trichomonas vaginalis	glutaminase, putative	0.0274	0.1523	0.3172
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0108	0.1654
Mycobacterium tuberculosis	Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase	0.0241	0.1324	0.2261

Activities

Activity type	Activity value	Assay description	Source	Reference
IC2x (functional)	= 6.6 uM	Tested in vitro for rabbit activated partial thromboplastin time (APTT) by clotting assay	ChEMBL.	14640539
IC2x (functional)	= 6.6 uM	Tested in vitro for rabbit activated partial thromboplastin time (APTT) by clotting assay	ChEMBL.	14640539
IC2x (functional)	= 26 uM	human activated partial thromboplastin time (APTT)	ChEMBL.	14640539
IC2x (functional)	= 26 uM	human activated partial thromboplastin time (APTT)	ChEMBL.	14640539
ID50 (functional)	= 3.2 uM hr-1 kg-1	Tested for inhibition of thrombus formation in rabbit model of arteriovenous shunt thrombosis	ChEMBL.	14640539
Ki (binding)	= 0.46 nM	Tested in vitro for inhibition of human Coagulation factor X	ChEMBL.	14640539
Ki (binding)	= 0.46 nM	Tested in vitro for inhibition of human Coagulation factor X	ChEMBL.	14640539
Ki (binding)	= 4.3 nM	Tested in vitro for inhibition of rabbit Coagulation factor X	ChEMBL.	14640539
Ki (binding)	= 4.3 nM	Tested in vitro for inhibition of rabbit Coagulation factor X	ChEMBL.	14640539
Ki (binding)	= 1500 nM	In vitro for inhibition of human thrombin	ChEMBL.	14640539
Ki (binding)	= 1500 nM	In vitro for inhibition of human thrombin	ChEMBL.	14640539
Ki (binding)	> 2500 nM	Tested in vitro for inhibition of human trypsin	ChEMBL.	14640539
Ki (binding)	> 2500 nM	Tested in vitro for inhibition of human trypsin	ChEMBL.	14640539

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: CHEMBL146910

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 257361