Detailed information for compound 510275

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 478.423 | Formula: C25H17F3N4O3
  • H donors: 2 H acceptors: 4 LogP: 4.32 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccccc1NC(=O)c1ccc(cc1)n1ccccc1=O)Nc1ccc(cn1)C(F)(F)F
  • InChi: 1S/C25H17F3N4O3/c26-25(27,28)17-10-13-21(29-15-17)31-24(35)19-5-1-2-6-20(19)30-23(34)16-8-11-18(12-9-16)32-14-4-3-7-22(32)33/h1-15H,(H,30,34)(H,29,31,35)
  • InChiKey: XSBLTNXFDBYJJY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum glyceraldehyde-3-phosphate dehydrogenase 0.0069 0.07 1
Plasmodium vivax thioredoxin reductase, putative 0.0038 0.0251 0.3405
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0045 0.035 0.0819
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0132 0.0113
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0296 0.4054 1
Brugia malayi glutathione reductase 0.0038 0.0251 0.0732
Treponema pallidum fructose-bisphosphate aldolase 0.0296 0.4054 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0296 0.4054 1
Onchocerca volvulus 0.024 0.3226 1
Plasmodium vivax SET domain protein, putative 0.003 0.0132 0.1652
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0069 0.07 0.1686
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0132 0.0113
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0069 0.07 0.0681
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0132 0.0113
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0038 0.0251 0.0679
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0145 0.182 0.5277
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0254 0.3431 1
Brugia malayi Glyceraldehyde 3-phosphate dehydrogenase 0.0069 0.07 0.204
Loa Loa (eye worm) glyceraldehyde 3-phosphate dehydrogenase 0.0045 0.035 0.0819
Echinococcus granulosus thioredoxin glutathione reductase 0.0039 0.0259 0.024
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.0047 0.0386 0.0952
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0097 0.112 0.3224
Trichomonas vaginalis set domain proteins, putative 0.024 0.3226 0.7948
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0069 0.07 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0069 0.07 0.1686
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0087 0.0976 0.2802
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0069 0.07 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0296 0.4054 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0145 0.182 1
Trypanosoma cruzi trypanothione reductase, putative 0.0038 0.0251 0.3591
Giardia lamblia Fructose-bisphosphate aldolase 0.0296 0.4054 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0132 0.0113
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0024 0.0036 0.0039
Plasmodium vivax glyceraldehyde-3-phosphate dehydrogenase, putative 0.0069 0.07 1
Mycobacterium tuberculosis Probable reductase 0.0087 0.0976 0.2802
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0069 0.07 0.1686
Echinococcus multilocularis microtubule associated protein 2 0.0699 1 1
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0069 0.07 0.0681
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0069 0.07 1
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH1 0.0069 0.07 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0296 0.4054 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0039 0.0259 0.024
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0087 0.0976 0.2802
Toxoplasma gondii thioredoxin reductase 0.0038 0.0251 0.3405
Mycobacterium tuberculosis Probable oxidoreductase 0.0097 0.112 0.3224
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0211 0.2797 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0045 0.035 0.0819
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0296 0.4054 1
Giardia lamblia Glyceraldehyde 3-phosphate dehydrogenase 0.0069 0.07 0.0945
Plasmodium vivax glutathione reductase, putative 0.0038 0.0251 0.3405
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0069 0.07 0.0681
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0069 0.07 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0097 0.112 0.611
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0097 0.112 0.3224
Mycobacterium ulcerans glyceraldehyde 3-phosphate dehydrogenase Gap 0.0069 0.07 0.1994
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0069 0.07 0.0681
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0116 0.0096
Loa Loa (eye worm) hypothetical protein 0.0045 0.035 0.0819
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0069 0.07 0.0681
Trypanosoma cruzi glyceraldehyde-3-phosphate dehydrogenase, putative 0.0045 0.035 0.4996
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0296 0.4054 1
Mycobacterium tuberculosis Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase) 0.0254 0.3431 1
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0069 0.07 0.0681
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0132 0.0113
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0045 0.035 0.0331
Mycobacterium ulcerans L-lysine aminotransferase 0.0254 0.3431 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0069 0.07 1
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0069 0.07 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0069 0.07 1
Brugia malayi Glyceraldehyde 3-phosphate dehydrogenase 0.0024 0.0036 0.0104
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0069 0.07 1
Leishmania major glyceraldehyde-3-phosphate dehydrogenase-like protein 0.0045 0.035 0.2193
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0087 0.0976 0.531
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0045 0.035 0.0331
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0069 0.07 0.0681
Mycobacterium leprae Probable glyceraldehyde 3-phosphate dehydrogenase Gap (GAPDH) 0.0024 0.0036 0.0091
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0132 0.0113
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0069 0.07 0.1686
Loa Loa (eye worm) glutathione reductase 0.0038 0.0251 0.0447
Loa Loa (eye worm) glyceraldehyde 3-phosphate dehydrogenase 0.0045 0.035 0.0819
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0087 0.0976 0.2802
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH2 0.0069 0.07 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0069 0.07 1
Brugia malayi Thioredoxin reductase 0.0038 0.0251 0.0732
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, cytosolic 0.0069 0.07 1
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0069 0.07 0.0681
Chlamydia trachomatis glyceraldehyde-3-phosphate dehydrogenase 0.0069 0.07 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0296 0.4054 1
Plasmodium falciparum glutathione reductase 0.0038 0.0251 0.3405
Mycobacterium tuberculosis Probable glyceraldehyde 3-phosphate dehydrogenase Gap (GAPDH) 0.0024 0.0036 0.0048
Trypanosoma cruzi glyceraldehyde-3-phosphate dehydrogenase, putative 0.0045 0.035 0.4996
Schistosoma mansoni microtubule-associated protein tau 0.0699 1 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0069 0.07 1
Loa Loa (eye worm) thioredoxin reductase 0.0038 0.0251 0.0447
Wolbachia endosymbiont of Brugia malayi glyceraldehyde-3-phosphate dehydrogenase, GapA 0.0069 0.07 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0296 0.4054 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0087 0.0976 0.2802
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0145 0.182 0.5277
Trypanosoma brucei glyceraldehyde-3-phosphate dehydrogenase, putative 0.0045 0.035 0.2193
Brugia malayi Pre-SET motif family protein 0.0211 0.2797 0.8151
Plasmodium falciparum thioredoxin reductase 0.0038 0.0251 0.3405
Brugia malayi Pre-SET motif family protein 0.003 0.0132 0.0385
Mycobacterium tuberculosis Probable dehydrogenase 0.0087 0.0976 0.2802
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0069 0.07 0.1686
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.0047 0.0386 0.0952
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0296 0.4054 1
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0069 0.07 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0132 0.0113
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0296 0.4054 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0132 0.1652

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Anticoagulant activity in human plasma assessed as concentration required to double prothrombin time ChEMBL. 18424044
Ki (binding) = 1560 nM Inhibition of human factor 10a ChEMBL. 18424044
Ki (binding) = 1560 nM Inhibition of human factor 10a ChEMBL. 18424044

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

Bibliographic References

1 literature reference was collected for this gene.

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