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

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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