Detailed information for compound 437051

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 525.643 | Formula: C25H27N5O4S2
  • H donors: 1 H acceptors: 5 LogP: 2.34 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#Cc1cccc(c1)S(=O)(=O)N1CCC(CC1)N(S(=O)(=O)C)Cc1ccc2c(c1)cc(cc2)C(=N)N
  • InChi: 1S/C25H27N5O4S2/c1-35(31,32)30(17-19-5-6-20-7-8-21(25(27)28)15-22(20)13-19)23-9-11-29(12-10-23)36(33,34)24-4-2-3-18(14-24)16-26/h2-8,13-15,23H,9-12,17H2,1H3,(H3,27,28)
  • InChiKey: KEJOIZDZCYGNJU-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
Echinococcus multilocularis dual specificity protein phosphatase 0.0322 0.0297 0.0297
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0071 0.0048 0.6185
Loa Loa (eye worm) hypothetical protein 0.0148 0.0125 0.0923
Schistosoma mansoni dual specificity protein phosphatase 0.0322 0.0297 0.1166
Treponema pallidum replicative DNA helicase (dnaB) 0.2587 0.2544 0.5
Chlamydia trachomatis replicative DNA helicase 0.2587 0.2544 1
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.1045 0.1015 0.3873
Loa Loa (eye worm) dual specificity phosphatase 0.0322 0.0297 0.256
Echinococcus multilocularis muscleblind protein 1 0.0148 0.0125 0.0125
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0071 0.0048 0.6185
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.0071 0.0048 0.0188
Mycobacterium tuberculosis Probable oxidoreductase 0.0084 0.0061 0.0051
Plasmodium vivax multidrug resistance-associated protein 1, putative 0.0875 0.0846 0.829
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] reductase, putative 0.0071 0.0048 0.0208
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0084 0.0061 0.0051
Mycobacterium tuberculosis Probable replicative DNA helicase DnaB 0.2587 0.2544 1
Mycobacterium leprae PROBABLE REPLICATIVE DNA HELICASE DNAB replicative DNA helicase 0.2587 0.2544 1
Wolbachia endosymbiont of Brugia malayi replicative DNA helicase 0.2587 0.2544 1
Trypanosoma brucei pteridine reductase 1 0.0071 0.0048 0.6185
Schistosoma mansoni hypothetical protein 0.1111 0.1079 0.4244
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.1045 0.1015 0.3873
Mycobacterium ulcerans 3-alpha-hydroxysteroid dehydrogenase 0.0084 0.0061 0.0051
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.1111 0.1079 0.1079
Echinococcus multilocularis microtubule associated protein 2 0.1372 0.1339 0.1339
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0084 0.0061 1
Loa Loa (eye worm) apoptosis regulator protein 0.1111 0.1079 1
Mycobacterium ulcerans short chain dehydrogenase 0.0084 0.0061 0.0051
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.1045 0.1015 1
Schistosoma mansoni Replicative DNA helicase 0.2587 0.2544 1
Leishmania major oxidoreductase-like protein 0.0084 0.0061 1
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0071 0.0048 0.5
Echinococcus granulosus muscleblind protein 0.0148 0.0125 0.0125
Onchocerca volvulus 0.0322 0.0297 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.0048 0.0195
Brugia malayi Muscleblind-like protein 0.0148 0.0125 0.1073
Loa Loa (eye worm) retinol dehydrogenase 12 0.0071 0.0048 0.0195
Toxoplasma gondii 3-ketoacyl-(acyl-carrier-protein) reductase 0.0071 0.0048 0.0208
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.1111 0.1079 0.1079
Schistosoma mansoni hypothetical protein 0.0169 0.0145 0.0572
Loa Loa (eye worm) oxidoreductase 0.0071 0.0048 0.0195
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.1111 0.1079 0.4244
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.1045 0.1015 0.3873
Echinococcus granulosus microtubule associated protein 2 0.1372 0.1339 0.1339
Echinococcus multilocularis muscleblind protein 0.0148 0.0125 0.0125
Schistosoma mansoni microtubule-associated protein tau 0.1372 0.1339 0.5263
Trichomonas vaginalis hypothetical protein 0.1045 0.1015 0.5
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0071 0.0048 0.6185
Loa Loa (eye worm) hypothetical protein 0.0148 0.0125 0.0923
Schistosoma mansoni hypothetical protein 0.1111 0.1079 0.4244
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0071 0.0048 0.0048
Echinococcus granulosus dual specificity protein phosphatase 0.0322 0.0297 0.0297
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0071 0.0048 0.6185
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0084 0.0061 0.0051
Schistosoma mansoni apoptosis regulator bax 0.1111 0.1079 0.4244
Plasmodium vivax enoyl-acyl carrier protein reductase 0.1045 0.1015 1
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0071 0.0048 0.0195
Echinococcus granulosus geminin 0.0169 0.0145 0.0145
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.1045 0.1015 0.3873
Onchocerca volvulus 0.0084 0.0061 0.0508
Echinococcus multilocularis EGFP:Bcl2 fusion protein 1.0103 1 1
Giardia lamblia Dual specificity phosphatase, catalytic 0.0322 0.0297 0.5
Mycobacterium ulcerans replicative DNA helicase DnaB 0.2587 0.2544 1
Leishmania major 3-oxoacyl-ACP reductase, putative 0.0071 0.0048 0.6185
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase 0.0071 0.0048 0.0208
Trypanosoma brucei oxidoreductase-like protein 0.0084 0.0061 1
Schistosoma mansoni hypothetical protein 0.0169 0.0145 0.0572
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0071 0.0048 0.0048
Brugia malayi Apoptosis regulator proteins, Bcl-2 family protein 0.1111 0.1079 1
Loa Loa (eye worm) hypothetical protein 0.1111 0.1079 1
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.1045 0.1015 0.3873
Schistosoma mansoni dihydropteridine reductase 0.0071 0.0048 0.0188
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0071 0.0048 0.0356
Loa Loa (eye worm) twinkle helicase 0.0739 0.0711 0.6496
Toxoplasma gondii 2,4-dienoyl CoA reductase 2, peroxisomal family protein 0.0084 0.0061 0.0336
Brugia malayi Dual specificity phosphatase, catalytic domain containing protein 0.0322 0.0297 0.2682
Trypanosoma brucei beta-ketoacyl-ACP reductase 0.0071 0.0048 0.6185
Schistosoma mansoni hypothetical protein 0.1111 0.1079 0.4244
Plasmodium falciparum enoyl-acyl carrier reductase 0.1045 0.1015 1
Brugia malayi hypothetical protein 0.005 0.0027 0.0165
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0071 0.0048 0.0356
Leishmania major pteridine reductase 1 0.0084 0.0061 1
Toxoplasma gondii short chain dehydrogenase family protein, putative 0.0071 0.0048 0.0208
Echinococcus multilocularis geminin 0.0169 0.0145 0.0145

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.17 uM Inhibition of human factor 10a ChEMBL. 17416533
IC50 (binding) = 0.17 uM Inhibition of human factor 10a ChEMBL. 17416533
Selectivity ratio (binding) > 100 Selectivity for human factor 10a over human trypsin ChEMBL. 17416533
Selectivity ratio (binding) > 7000 Selectivity for human factor 10a over human thrombin ChEMBL. 17416533

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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