Detailed information for compound 1674749

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 413.464 | Formula: C18H24FN3O5S
  • H donors: 1 H acceptors: 4 LogP: 1.6 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CC(=O)Nc1ccc(c(c1)F)S(=O)(=O)N1CCN(CC1)C(=O)OC(C)(C)C
  • InChi: 1S/C18H24FN3O5S/c1-5-16(23)20-13-6-7-15(14(19)12-13)28(25,26)22-10-8-21(9-11-22)17(24)27-18(2,3)4/h5-7,12H,1,8-11H2,2-4H3,(H,20,23)
  • InChiKey: ANNVTFXGUOTPFJ-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 XIII, A1 polypeptide Starlite/ChEMBL References
Homo sapiens transglutaminase 1 Starlite/ChEMBL References
Homo sapiens transglutaminase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_131468 All targets in OG5_131468

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
Loa Loa (eye worm) hypothetical protein 0.0028 0.0565 0.0629
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0404 0.032
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 0.0524 0.0583
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0021 0.034 0.0374
Trypanosoma cruzi cytochrome P450, putative 0.0027 0.0524 0.6704
Trypanosoma brucei cytochrome P450, putative 0.0027 0.0524 0.4725
Mycobacterium ulcerans beta-lactamase 0.0035 0.0776 0.0823
Mycobacterium tuberculosis Conserved hypothetical protein 0.0129 0.359 0.491
Entamoeba histolytica recQ family DNA helicase 0.001 0.0011 0.0281
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0021 0.034 0.0867
Schistosoma mansoni hypothetical protein 0.0129 0.359 0.407
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.034 0.4293
Mycobacterium leprae Conserved hypothetical protein 0.0129 0.359 1
Schistosoma mansoni importin beta-1 0.0028 0.0565 0.0629
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0021 0.034 0.4376
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0021 0.034 0.0049
Schistosoma mansoni DNA helicase recq5 0.002 0.0298 0.0326
Loa Loa (eye worm) hypothetical protein 0.0035 0.0776 0.087
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0021 0.034 0.4376
Trichomonas vaginalis esterase, putative 0.0035 0.0776 0.1452
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0404 0.5127
Leishmania major importin beta-1 subunit, putative 0.0023 0.0404 0.2201
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0404 0.032
Loa Loa (eye worm) beta-lactamase 0.0035 0.0776 0.087
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0021 0.034 0.1556
Schistosoma mansoni ran 0.0021 0.034 0.0374
Loa Loa (eye worm) hypothetical protein 0.001 0.0011 0.00000000027449
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0021 0.034 0.0126
Leishmania major hypothetical protein, conserved 0.0035 0.0776 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0.0776 0.0823
Entamoeba histolytica recQ family helicase, putative 0.002 0.0298 0.7393
Echinococcus granulosus Transglutaminase 0.0129 0.359 0.3869
Loa Loa (eye worm) hypothetical protein 0.0035 0.0776 0.087
Brugia malayi beta-lactamase family protein 0.0035 0.0776 0.1452
Trichomonas vaginalis ran, putative 0.0021 0.034 0.0126
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0776 1
Loa Loa (eye worm) ATP-dependent DNA helicase 0.002 0.0298 0.0326
Mycobacterium tuberculosis Conserved protein 0.0129 0.359 0.491
Echinococcus multilocularis snurportin 1 0.0303 0.8805 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0776 0.087
Mycobacterium tuberculosis Hypothetical protein 0.0129 0.359 0.491
Brugia malayi Thioredoxin family protein 0.0129 0.359 1
Loa Loa (eye worm) RecQ helicase 0.002 0.0298 0.0326
Loa Loa (eye worm) CYP4Cod1 0.0027 0.0524 0.0583
Treponema pallidum ATP-dependent DNA helicase 0.001 0.0011 0.5
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0776 0.1452
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0303 0.8805 1
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0021 0.034 0.0126
Plasmodium vivax importin-beta 2, putative 0.0028 0.0565 0.7273
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.001 0.0011 0.0146
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0565 0.557
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0565 0.557
Schistosoma mansoni ran 0.0021 0.034 0.0374
Brugia malayi Importin beta-1 subunit 0.0028 0.0565 0.0809
Brugia malayi beta-lactamase family protein 0.0035 0.0776 0.1452
Echinococcus multilocularis Transglutaminase 0.0129 0.359 0.3869
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0776 0.0562
Trypanosoma cruzi cytochrome P450, putative 0.0027 0.0524 0.6704
Echinococcus granulosus importin subunit beta 1 0.0028 0.0565 0.0313
Echinococcus granulosus GTP binding nuclear protein Ran 0.0021 0.034 0.0049
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0776 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0776 0.087
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0011 0.0146
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0.0776 0.0823
Schistosoma mansoni DNA helicase recq1 0.002 0.0298 0.0326
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0227 0.6507 1
Mycobacterium ulcerans hypothetical protein 0.0129 0.359 1
Toxoplasma gondii ABC1 family protein 0.0035 0.0776 1
Brugia malayi beta-lactamase 0.0035 0.0776 0.1452
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 0.0524 0.0583
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.002 0.0298 0.3751
Mycobacterium tuberculosis Long conserved protein 0.0129 0.359 0.491
Leishmania major GTP-binding protein, putative 0.0021 0.034 0.0867
Mycobacterium ulcerans hypothetical protein 0.0035 0.0776 0.0823
Brugia malayi RNA, U transporter 1 0.0081 0.2135 0.5579
Brugia malayi Cytochrome P450 family protein 0.0027 0.0524 0.0686
Giardia lamblia Transglutaminase/protease, putative 0.0129 0.359 1
Entamoeba histolytica hypothetical protein 0.0023 0.0404 1
Leishmania major cytochrome p450-like protein 0.0027 0.0524 0.4725
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0776 0.1452
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0776 0.0562
Mycobacterium ulcerans lipase LipD 0.0035 0.0776 0.0823
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0776 0.1452
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0404 0.032
Entamoeba histolytica Ran family GTPase 0.0021 0.034 0.842
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0776 0.1452
Loa Loa (eye worm) hypothetical protein 0.0019 0.0291 0.0318
Mycobacterium ulcerans transglutaminase family protein 0.0129 0.359 1
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0776 0.1452
Giardia lamblia Hypothetical protein 0.0129 0.359 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0776 0.1452
Mycobacterium tuberculosis Conserved hypothetical protein 0.0129 0.359 0.491
Schistosoma mansoni hypothetical protein 0.0303 0.8805 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0298 0.0326
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.034 0.4293
Plasmodium falciparum importin beta, putative 0.0028 0.0565 1
Mycobacterium ulcerans hypothetical protein 0.0129 0.359 1
Echinococcus granulosus snurportin 1 0.0303 0.8805 1
Echinococcus multilocularis importin subunit beta 1 0.0028 0.0565 0.0313
Mycobacterium leprae Conserved hypothetical protein 0.0129 0.359 1
Toxoplasma gondii HEAT repeat-containing protein 0.0028 0.0565 0.7273
Trichomonas vaginalis peptide N-glycanase, putative 0.0129 0.359 1
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0776 1
Mycobacterium ulcerans putative transglutaminase-like protein 0.0129 0.359 1
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0776 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0776 0.087
Loa Loa (eye worm) hypothetical protein 0.0035 0.0776 0.087
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0776 0.087
Loa Loa (eye worm) hypothetical protein 0.0035 0.0776 0.087
Brugia malayi Cytochrome P450 family protein 0.0027 0.0524 0.0686
Loa Loa (eye worm) hypothetical protein 0.0035 0.0776 0.087
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.002 0.0298 0.3843
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.002 0.0298 0.3843

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.051 uM Inhibition of thrombin activated human F13a by fluorescent transamidation assay ChEMBL. 22224594
IC50 (binding) = 0.19 uM Inhibition of human recombinant TG2 by fluorescent transamidation assay ChEMBL. 22224594
IC50 (binding) = 2.4 uM Inhibition of human recombinant TG1 by fluorescent transamidation assay ChEMBL. 22224594
IC50 (binding) > 80 uM Inhibition of thrombin activated human TG3 by fluorescent transamidation assay ChEMBL. 22224594

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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