Detailed information for compound 1722928

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 736.639 | Formula: C29H30F6N6O8S
  • H donors: 6 H acceptors: 7 LogP: 2.85 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: [O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.O=C([C@H](NS(=O)(=O)c1cccc(c1)C(=[NH2+])N)COCc1ccccc1)NCc1ccc(cc1)C(=[NH2+])N
  • InChi: 1S/C25H28N6O4S.2C2HF3O2/c26-23(27)19-11-9-17(10-12-19)14-30-25(32)22(16-35-15-18-5-2-1-3-6-18)31-36(33,34)21-8-4-7-20(13-21)24(28)29;2*3-2(4,5)1(6)7/h1-13,22,31H,14-16H2,(H3,26,27)(H3,28,29)(H,30,32);2*(H,6,7)/t22-;;/m1../s1
  • InChiKey: KMPHTUIZFZPGAT-GJICFQLNSA-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 II (thrombin) Starlite/ChEMBL References
Homo sapiens transmembrane protease, serine 6 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
Trichomonas vaginalis tubulin epsilon chain, putative 0.0516 0.992 0.9915
Trypanosoma cruzi epsilon tubulin, putative 0.0207 0.3147 0.2745
Echinococcus multilocularis tubulin epsilon chain 0.0207 0.3147 0.3136
Echinococcus multilocularis Tubulin alpha 1 chain 0.0215 0.3333 0.3325
Loa Loa (eye worm) tubulin alpha 2 0.0125 0.1367 0.1332
Trichomonas vaginalis tubulin gamma chain, putative 0.0207 0.3147 0.2722
Entamoeba histolytica tubulin alpha chain, putative 0.0215 0.3333 0.2678
Trypanosoma brucei alpha tubulin 0.0215 0.3333 0.2944
Echinococcus multilocularis tubulin alpha chain 0.0215 0.3333 0.3325
Leishmania major beta tubulin 0.0516 0.992 1
Loa Loa (eye worm) branched-chain amino acid aminotransferase 0.0105 0.0924 0.0883
Trichomonas vaginalis tubulin, putative 0.0117 0.1181 0.0633
Trypanosoma brucei beta tubulin 0.0516 0.992 1
Schistosoma mansoni tubulin subunit beta 0.0516 0.992 1
Echinococcus granulosus tubulin alpha 3 chain 0.0215 0.3333 0.336
Brugia malayi Cell division protein ftsZ 0.009 0.0585 0.0539
Plasmodium falciparum tubulin beta chain 0.0516 0.992 1
Loa Loa (eye worm) tubulin alpha 2 0.0125 0.1367 0.1332
Schistosoma mansoni tubulin subunit alpha 0.0215 0.3333 0.3325
Trypanosoma cruzi epsilon tubulin, putative 0.0207 0.3147 0.2745
Leishmania major alpha tubulin 0.0215 0.3333 0.2944
Echinococcus multilocularis beta tubulin 0.0516 0.992 1
Giardia lamblia Beta tubulin 0.0516 0.992 1
Plasmodium vivax tubulin beta chain, putative 0.0516 0.992 1
Echinococcus granulosus tubulin alpha chain 0.0215 0.3333 0.336
Loa Loa (eye worm) tubulin beta chain 0.009 0.0585 0.0539
Echinococcus granulosus tubulin alpha chain 0.0215 0.3333 0.336
Brugia malayi Pre-SET motif family protein 0.0456 0.8618 0.8681
Loa Loa (eye worm) alpha-tubulin isotype 2 0.0125 0.1367 0.1332
Brugia malayi Tubulin beta chain 0.0117 0.1181 0.1143
Loa Loa (eye worm) tubulin beta-4 chain 0.0516 0.992 1
Toxoplasma gondii tubulin/FtsZ family, GTPase domain-containing protein 0.009 0.0585 0.0539
Echinococcus granulosus beta tubulin 0.0516 0.992 1
Plasmodium vivax tubulin alpha chain, putative 0.0215 0.3333 0.3325
Leishmania major beta tubulin 0.0516 0.992 1
Loa Loa (eye worm) BEN-1 protein 0.0516 0.992 1
Entamoeba histolytica tubulin gamma chain 0.0207 0.3147 0.2472
Echinococcus multilocularis Tubulin alpha 1 chain 0.0215 0.3333 0.3325
Leishmania major beta tubulin 0.0516 0.992 1
Echinococcus granulosus tubulin alpha 0.0207 0.3147 0.3173
Leishmania major alpha tubulin 0.0215 0.3333 0.2944
Giardia lamblia Gamma tubulin 0.0207 0.3147 0.2745
Trichomonas vaginalis tubulin beta chain, putative 0.0215 0.3333 0.2919
Loa Loa (eye worm) alpha-tubulin 0.0215 0.3333 0.3325
Leishmania major beta tubulin 0.0516 0.992 1
Schistosoma mansoni tubulin subunit beta 0.0516 0.992 1
Schistosoma mansoni tubulin subunit gamma 0.0207 0.3147 0.3136
Trypanosoma brucei epsilon tubulin 0.0207 0.3147 0.2745
Plasmodium falciparum tubulin gamma chain 0.0207 0.3147 0.2745
Loa Loa (eye worm) tubulin gamma chain 0.0207 0.3147 0.3136
Echinococcus granulosus tubulin beta 1 chain 0.0516 0.992 1
Leishmania major gamma-tubulin 0.0207 0.3147 0.2745
Leishmania major alpha tubulin 0.0215 0.3333 0.2944
Brugia malayi Tubulin alpha chain 0.0215 0.3333 0.3325
Schistosoma mansoni alpha tubulin 0.0215 0.3333 0.3325
Leishmania major alpha tubulin 0.0215 0.3333 0.2944
Trichomonas vaginalis tubulin alpha chain, putative 0.0516 0.992 0.9915
Plasmodium falciparum alpha tubulin 2 0.0215 0.3333 0.2944
Leishmania major beta tubulin 0.0516 0.992 1
Trichomonas vaginalis tubulin beta chain, putative 0.0215 0.3333 0.2919
Leishmania major beta tubulin 0.0516 0.992 1
Brugia malayi tubulin alpha chain - mouse 0.0215 0.3333 0.3325
Trypanosoma brucei branched-chain amino acid aminotransferase, putative 0.0105 0.0924 0.0363
Echinococcus granulosus tubulin alpha 1C chain 0.0215 0.3333 0.336
Echinococcus granulosus tubulin alpha chain 0.0215 0.3333 0.336
Loa Loa (eye worm) tubulin alpha-3 chain 0.0098 0.0771 0.0728
Echinococcus granulosus histone lysine methyltransferase setb 0.0065 0.0053 0.0053
Trichomonas vaginalis tubulin alpha chain, putative 0.0117 0.1181 0.0633
Schistosoma mansoni tubulin subunit beta 0.0516 0.992 1
Brugia malayi beta-tubulin, identical 0.0516 0.992 1
Entamoeba histolytica tubulin family protein 0.0516 0.992 1
Trichomonas vaginalis tubulin, putative 0.0516 0.992 0.9915
Echinococcus granulosus beta tubulin 0.0516 0.992 1
Echinococcus multilocularis beta tubulin 0.0516 0.992 1
Leishmania major alpha tubulin 0.0215 0.3333 0.2944
Echinococcus multilocularis tubulin subunit TubB 0.0215 0.3333 0.3325
Onchocerca volvulus 0.0117 0.1181 0.1134
Leishmania major beta tubulin 0.0516 0.992 1
Echinococcus multilocularis tubulin, beta 4A class IVa 0.0516 0.992 1
Trichomonas vaginalis branched-chain amino acid aminotransferase, putative 0.0105 0.0924 0.036
Leishmania major beta tubulin 0.0516 0.992 1
Leishmania major alpha tubulin 0.0215 0.3333 0.2944
Brugia malayi tubulin alpha-2 chain 0.0215 0.3333 0.3325
Echinococcus multilocularis tubulin alpha chain 0.0215 0.3333 0.3325
Plasmodium vivax tubulin gamma chain, putative 0.0207 0.3147 0.3136
Leishmania major alpha tubulin 0.0215 0.3333 0.2944
Echinococcus granulosus tubulin subunit TubB 0.0215 0.3333 0.336
Loa Loa (eye worm) hypothetical protein 0.0125 0.1367 0.1332
Toxoplasma gondii tubulin/FtsZ family, GTPase domain-containing protein 0.009 0.0585 0.0539
Echinococcus granulosus peroxisome assembly protein 26 0.0215 0.3333 0.336
Trichomonas vaginalis tubulin epsilon chain, putative 0.0516 0.992 0.9915
Schistosoma mansoni tubulin subunit epsilon 0.0207 0.3147 0.3136
Giardia lamblia Alpha-tubulin 0.0215 0.3333 0.2944
Giardia lamblia Beta tubulin 0.0516 0.992 1
Plasmodium falciparum tubulin epsilon chain, putative 0.0207 0.3147 0.2745
Loa Loa (eye worm) tubulin alpha chain 0.0215 0.3333 0.3325
Plasmodium vivax delta tubulin, putative 0.009 0.0585 0.0539
Toxoplasma gondii tubulin/FtsZ family, GTPase domain-containing protein 0.0207 0.3147 0.3136
Leishmania major beta tubulin 0.0516 0.992 1
Echinococcus multilocularis tubulin delta chain 0.009 0.0585 0.0539
Echinococcus granulosus tubulin alpha 3 chain 0.0215 0.3333 0.336
Echinococcus granulosus Tubulin beta 2C chain 0.0516 0.992 1
Treponema pallidum cell division protein FtsZ 0.009 0.0585 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.0516 0.992 1
Echinococcus multilocularis hypothetical protein 0.0215 0.3333 0.3325
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0117 0.1181 0.0633
Trypanosoma cruzi beta tubulin, putative 0.0516 0.992 1
Toxoplasma gondii alpha-tubulin I, putative 0.0215 0.3333 0.3325
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0215 0.3333 0.2919
Echinococcus multilocularis Tubulin alpha 1 chain 0.0215 0.3333 0.3325
Trypanosoma cruzi alpha tubulin, putative 0.0215 0.3333 0.2944
Brugia malayi Tubulin alpha-2 chain 0.0215 0.3333 0.3325
Echinococcus granulosus Tubulin alpha 1 chain 0.0215 0.3333 0.336
Leishmania major beta tubulin 0.0516 0.992 1
Trypanosoma brucei epsilon tubulin 0.0207 0.3147 0.2745
Schistosoma mansoni tubulin subunit alpha 0.009 0.0585 0.0539
Mycobacterium leprae PROBABLE BRANCHED-CHAIN AMINO ACID TRANSAMINASE ILVE 0.0105 0.0924 1
Toxoplasma gondii beta-1 tubulin, putative 0.0516 0.992 1
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0125 0.1367 0.0831
Trichomonas vaginalis tubulin gamma chain, putative 0.0516 0.992 0.9915
Plasmodium vivax tubulin alpha chain, putative 0.0215 0.3333 0.3325
Echinococcus multilocularis tubulin alpha chain 0.0215 0.3333 0.3325
Echinococcus granulosus Tubulin beta 2C chain 0.0516 0.992 1
Brugia malayi Tubulin gamma chain 0.0207 0.3147 0.3136
Echinococcus multilocularis tubulin alpha chain 0.0215 0.3333 0.3325
Brugia malayi Tubulin beta chain 0.009 0.0585 0.0539
Loa Loa (eye worm) tubulin alpha-2 chain 0.0215 0.3333 0.3325
Trichomonas vaginalis tubulin epsilon chain, putative 0.0215 0.3333 0.2919
Echinococcus granulosus Tubulin alpha 1 chain 0.0215 0.3333 0.336
Trypanosoma brucei branched-chain amino acid aminotransferase, putative 0.0105 0.0924 0.0363
Brugia malayi Tubulin beta-1 chain 0.0516 0.992 1
Echinococcus multilocularis tubulin gamma 1 chain 0.0207 0.3147 0.3136
Echinococcus multilocularis tubulin alpha chain 0.0215 0.3333 0.3325
Echinococcus multilocularis Tubulin beta 2C chain 0.0516 0.992 1
Giardia lamblia Alpha-tubulin 0.0215 0.3333 0.2944
Leishmania major epsilon tubulin, putative 0.0207 0.3147 0.2745
Trypanosoma brucei tubulin gamma chain 0.0207 0.3147 0.2745
Trichomonas vaginalis tubulin, putative 0.0117 0.1181 0.0633
Loa Loa (eye worm) tubulin alpha chain 0.0215 0.3333 0.3325
Trichomonas vaginalis tubulin beta chain, putative 0.0516 0.992 0.9915
Echinococcus multilocularis Tubulin beta 2C chain 0.0516 0.992 1
Loa Loa (eye worm) hypothetical protein 0.0215 0.3333 0.3325
Trypanosoma brucei beta tubulin 0.0207 0.3147 0.2745
Leishmania major beta tubulin 0.0516 0.992 1
Trichomonas vaginalis tubulin beta chain, putative 0.0117 0.1181 0.0633
Leishmania major alpha tubulin 0.0215 0.3333 0.2944
Echinococcus granulosus tubulin alpha chain 0.0215 0.3333 0.336
Leishmania major branched-chain amino acid aminotransferase, putative 0.0105 0.0924 0.0363
Echinococcus granulosus Tubulin beta 2C chain 0.0516 0.992 1
Leishmania major beta tubulin 0.0516 0.992 1
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0098 0.0771 0.0198
Echinococcus multilocularis Tubulin beta 2C chain 0.0516 0.992 1
Schistosoma mansoni tubulin subunit beta 0.0516 0.992 1
Trypanosoma brucei beta tubulin 0.0516 0.992 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0516 0.992 1
Loa Loa (eye worm) tubulin beta-1 chain 0.0516 0.992 1
Trypanosoma brucei epsilon tubulin 0.0207 0.3147 0.2745
Echinococcus multilocularis tubulin beta 1 chain 0.0516 0.992 1
Trypanosoma brucei branched-chain amino acid aminotransferase, putative 0.0105 0.0924 0.0363
Echinococcus granulosus tubulin subunit beta 0.0516 0.992 1
Leishmania major beta tubulin 0.0516 0.992 1
Toxoplasma gondii alpha tubulin TUBA1 0.0215 0.3333 0.3325
Toxoplasma gondii beta-tubulin, putative 0.0516 0.992 1
Trypanosoma brucei alpha tubulin, putative 0.0117 0.1181 0.0639
Echinococcus multilocularis peroxisome assembly protein 26 0.0215 0.3333 0.3325
Echinococcus granulosus tubulin alpha chain 0.0215 0.3333 0.336
Toxoplasma gondii beta tubulin 0.0516 0.992 1
Brugia malayi Tubulin alpha-2 chain 0.0215 0.3333 0.3325
Trichomonas vaginalis tubulin beta chain, putative 0.0215 0.3333 0.2919
Brugia malayi Branched-chain amino acid aminotransferase, cytosolic, putative 0.0105 0.0924 0.0883
Trichomonas vaginalis subgroup IIIi aminotransferase, putative 0.0105 0.0924 0.036
Loa Loa (eye worm) tubulin beta-2A chain 0.0516 0.992 1
Brugia malayi alpha-tubulin 0.0215 0.3333 0.3325
Schistosoma mansoni alpha tubulin 0.0215 0.3333 0.3325
Schistosoma mansoni tubulin subunit delta 0.009 0.0585 0.0539
Trypanosoma brucei beta tubulin 0.0516 0.992 1
Mycobacterium ulcerans branched-chain amino acid aminotransferase 0.0105 0.0924 1
Echinococcus granulosus tubulin beta 4A class IVa 0.0516 0.992 1
Giardia lamblia Beta tubulin 0.0516 0.992 1
Brugia malayi Tubulin alpha chain 0.009 0.0585 0.0539
Echinococcus multilocularis tubulin alpha 0.0207 0.3147 0.3136
Echinococcus multilocularis tubulin alpha 3 chain 0.0215 0.3333 0.3325
Trypanosoma cruzi tubulin gamma chain 0.0207 0.3147 0.2745
Trichomonas vaginalis tubulin gamma chain, putative 0.0207 0.3147 0.2722
Trypanosoma brucei beta tubulin 0.0516 0.992 1
Trichomonas vaginalis tubulin alpha chain, putative 0.0117 0.1181 0.0633
Leishmania major alpha tubulin 0.0215 0.3333 0.2944
Echinococcus multilocularis tubulin alpha 1C chain 0.0215 0.3333 0.3325
Leishmania major alpha tubulin 0.0215 0.3333 0.2944
Echinococcus multilocularis tubulin subunit beta 0.0516 0.992 1
Plasmodium falciparum alpha tubulin 1 0.0215 0.3333 0.2944
Loa Loa (eye worm) beta-tubulin 0.0516 0.992 1
Wolbachia endosymbiont of Brugia malayi cell division protein FtsZ 0.009 0.0585 0.5
Echinococcus granulosus tubulin alpha 1C chain 0.0215 0.3333 0.336
Toxoplasma gondii Branched-chain-amino-acid aminotransferase 0.0105 0.0924 0.0883
Schistosoma mansoni tubulin subunit beta 0.0516 0.992 1
Schistosoma mansoni tubulin subunit beta 0.0516 0.992 1
Echinococcus granulosus Tubulin beta 2C chain 0.0516 0.992 1
Echinococcus granulosus tubulin delta chain 0.009 0.0585 0.0589
Loa Loa (eye worm) BEN-1 protein 0.0516 0.992 1
Leishmania major beta tubulin 0.0516 0.992 1
Trypanosoma brucei alpha tubulin 0.0215 0.3333 0.2944
Loa Loa (eye worm) tubulin beta chain 0.0516 0.992 1
Schistosoma mansoni tubulin subunit beta 0.009 0.0585 0.0539
Leishmania major beta tubulin 0.0516 0.992 1
Trichomonas vaginalis tubulin beta chain, putative 0.0215 0.3333 0.2919
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0456 0.8618 0.8681
Echinococcus granulosus Tubulin alpha 1 chain 0.0215 0.3333 0.336
Leishmania major beta tubulin 0.0516 0.992 1
Echinococcus granulosus tubulin gamma 1 chain 0.0207 0.3147 0.3173
Trichomonas vaginalis tubulin alpha chain, putative 0.0117 0.1181 0.0633
Leishmania major beta tubulin 0.0516 0.992 1
Trichomonas vaginalis tubulin beta chain, putative 0.0215 0.3333 0.2919
Trypanosoma brucei alpha tubulin 0.0215 0.3333 0.2944
Schistosoma mansoni tubulin subunit alpha 0.0215 0.3333 0.3325
Entamoeba histolytica tubulin family protein 0.0516 0.992 1
Loa Loa (eye worm) hypothetical protein 0.0098 0.0771 0.0728
Trypanosoma brucei alpha tubulin 0.0215 0.3333 0.2944
Echinococcus granulosus alpha tubulin 0.0215 0.3333 0.336
Schistosoma mansoni alpha tubulin 0.0215 0.3333 0.3325
Echinococcus granulosus Tubulin beta 2C chain 0.0516 0.992 1
Leishmania major alpha tubulin 0.0215 0.3333 0.2944
Loa Loa (eye worm) alpha-tubulin 0.0215 0.3333 0.3325
Plasmodium vivax tubulin epsilon chain, putative 0.0207 0.3147 0.3136
Leishmania major beta tubulin 0.0516 0.992 1
Trichomonas vaginalis tubulin alpha chain, putative 0.0207 0.3147 0.2722
Entamoeba histolytica tubulin alpha-1 chain 0.0215 0.3333 0.2678
Trichomonas vaginalis tubulin epsilon chain, putative 0.0215 0.3333 0.2919
Echinococcus multilocularis tubulin alpha 1C chain 0.0215 0.3333 0.3325
Giardia lamblia Branched-chain amino acid aminotransferase lateral transfer candidate 0.0105 0.0924 0.0363
Schistosoma mansoni tubulin subunit alpha 0.0215 0.3333 0.3325
Leishmania major alpha tubulin 0.0215 0.3333 0.2944
Mycobacterium tuberculosis Branched-chain amino acid transaminase IlvE 0.0105 0.0924 1
Trichomonas vaginalis tubulin beta chain, putative 0.0215 0.3333 0.2919
Echinococcus granulosus tubulin epsilon chain 0.0207 0.3147 0.3173
Echinococcus multilocularis tubulin alpha 3 chain 0.0215 0.3333 0.3325

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.53 uM Inhibition of human thrombin using fluorogenic Cbz-Gly-Gly-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry ChEMBL. 23026080
Ki (binding) = 12.5 uM Inhibition of human matriptase-2 expressed in HEK-MT2 cells using fluorogenic Boc- Gln-Ala-Arg-NH-Mec as substrate measured over 400 secs by spectrophotometry ChEMBL. 23026080

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.