Detailed information for compound 437040

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 514.66 | Formula: C25H30N4O4S2
  • H donors: 1 H acceptors: 4 LogP: 2.98 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: Cc1ccccc1S(=O)(=O)N1CCC(CC1)N(S(=O)(=O)C)Cc1ccc2c(c1)cc(cc2)C(=N)N
  • InChi: 1S/C25H30N4O4S2/c1-18-5-3-4-6-24(18)35(32,33)28-13-11-23(12-14-28)29(34(2,30)31)17-19-7-8-20-9-10-21(25(26)27)16-22(20)15-19/h3-10,15-16,23H,11-14,17H2,1-2H3,(H3,26,27)
  • InChiKey: IYAMJWISGGIZMU-UHFFFAOYSA-N  

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
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0094 0.0037 0.0111
Schistosoma mansoni hypothetical protein 0.0274 0.0575 0.3483
Loa Loa (eye worm) dual specificity phosphatase 0.0158 0.023 0.3993
Leishmania major pteridine reductase 1 0.0094 0.0037 1
Loa Loa (eye worm) twinkle helicase 0.0181 0.0299 0.5193
Trichomonas vaginalis hypothetical protein 0.12 0.3338 0.5
Brugia malayi Apoptosis regulator proteins, Bcl-2 family protein 0.0274 0.0575 1
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.12 0.3338 1
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.0274 0.0575 0.0575
Mycobacterium tuberculosis Probable replicative DNA helicase DnaB 0.0635 0.1652 0.4948
Giardia lamblia Dual specificity phosphatase, catalytic 0.0158 0.023 0.5
Schistosoma mansoni hypothetical protein 0.0274 0.0575 0.3483
Mycobacterium leprae PROBABLE REPLICATIVE DNA HELICASE DNAB replicative DNA helicase 0.0635 0.1652 0.4948
Chlamydia trachomatis replicative DNA helicase 0.0635 0.1652 0.4948
Echinococcus granulosus dual specificity protein phosphatase 0.0158 0.023 0.023
Brugia malayi Dual specificity phosphatase, catalytic domain containing protein 0.0158 0.023 0.3993
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.12 0.3338 1
Plasmodium vivax enoyl-acyl carrier protein reductase 0.12 0.3338 1
Plasmodium falciparum enoyl-acyl carrier reductase 0.12 0.3338 1
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.12 0.3338 1
Mycobacterium ulcerans replicative DNA helicase DnaB 0.0635 0.1652 0.4948
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.12 0.3338 1
Schistosoma mansoni Replicative DNA helicase 0.0635 0.1652 1
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0094 0.0037 1
Echinococcus multilocularis dual specificity protein phosphatase 0.0158 0.023 0.023
Wolbachia endosymbiont of Brugia malayi replicative DNA helicase 0.0635 0.1652 0.4948
Onchocerca volvulus 0.0094 0.0037 0.1607
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.12 0.3338 1
Toxoplasma gondii 2,4-dienoyl CoA reductase 2, peroxisomal family protein 0.0094 0.0037 0.0111
Loa Loa (eye worm) hypothetical protein 0.0274 0.0575 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0094 0.0037 0.0111
Mycobacterium ulcerans 3-alpha-hydroxysteroid dehydrogenase 0.0094 0.0037 0.0111
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0081 0 0.5
Treponema pallidum replicative DNA helicase (dnaB) 0.0635 0.1652 0.5
Schistosoma mansoni hypothetical protein 0.0274 0.0575 0.3483
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.3431 1 1
Trypanosoma brucei oxidoreductase-like protein 0.0094 0.0037 1
Onchocerca volvulus 0.0158 0.023 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0094 0.0037 0.0111
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.0274 0.0575 0.3483
Mycobacterium ulcerans short chain dehydrogenase 0.0094 0.0037 0.0111
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.0274 0.0575 0.0575
Loa Loa (eye worm) apoptosis regulator protein 0.0274 0.0575 1
Schistosoma mansoni dual specificity protein phosphatase 0.0158 0.023 0.139
Schistosoma mansoni apoptosis regulator bax 0.0274 0.0575 0.3483
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.12 0.3338 1
Leishmania major oxidoreductase-like protein 0.0094 0.0037 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.95 uM Inhibition of human factor 10a ChEMBL. 17416533
IC50 (binding) = 0.95 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.