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
Echinococcus granulosus tubulin alpha chain 0.0215 0.3333 0.336
Echinococcus multilocularis tubulin beta 1 chain 0.0516 0.992 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0516 0.992 1
Brugia malayi Pre-SET motif family protein 0.0456 0.8618 0.8681
Giardia lamblia Beta tubulin 0.0516 0.992 1
Leishmania major alpha tubulin 0.0215 0.3333 0.2944
Echinococcus multilocularis Tubulin beta 2C chain 0.0516 0.992 1
Echinococcus multilocularis tubulin alpha 3 chain 0.0215 0.3333 0.3325
Echinococcus granulosus tubulin alpha chain 0.0215 0.3333 0.336
Trichomonas vaginalis tubulin epsilon chain, putative 0.0215 0.3333 0.2919
Loa Loa (eye worm) beta-tubulin 0.0516 0.992 1
Trichomonas vaginalis tubulin beta chain, putative 0.0516 0.992 0.9915
Echinococcus multilocularis beta tubulin 0.0516 0.992 1
Leishmania major beta tubulin 0.0516 0.992 1
Toxoplasma gondii beta-tubulin, putative 0.0516 0.992 1
Trypanosoma brucei beta tubulin 0.0207 0.3147 0.2745
Loa Loa (eye worm) tubulin beta-2A chain 0.0516 0.992 1
Leishmania major beta tubulin 0.0516 0.992 1
Leishmania major beta tubulin 0.0516 0.992 1
Echinococcus granulosus tubulin beta 4A class IVa 0.0516 0.992 1
Trichomonas vaginalis tubulin beta chain, putative 0.0215 0.3333 0.2919
Giardia lamblia Alpha-tubulin 0.0215 0.3333 0.2944
Trichomonas vaginalis tubulin alpha chain, putative 0.0117 0.1181 0.0633
Trypanosoma brucei beta tubulin 0.0516 0.992 1
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0098 0.0771 0.0198
Trichomonas vaginalis tubulin gamma chain, putative 0.0207 0.3147 0.2722
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0215 0.3333 0.2919
Echinococcus granulosus Tubulin beta 2C chain 0.0516 0.992 1
Toxoplasma gondii alpha tubulin TUBA1 0.0215 0.3333 0.3325
Echinococcus multilocularis 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
Brugia malayi beta-tubulin, identical 0.0516 0.992 1
Schistosoma mansoni tubulin subunit gamma 0.0207 0.3147 0.3136
Echinococcus multilocularis tubulin alpha 1C chain 0.0215 0.3333 0.3325
Plasmodium vivax tubulin alpha chain, putative 0.0215 0.3333 0.3325
Plasmodium falciparum tubulin epsilon chain, putative 0.0207 0.3147 0.2745
Plasmodium falciparum alpha tubulin 2 0.0215 0.3333 0.2944
Giardia lamblia Alpha-tubulin 0.0215 0.3333 0.2944
Leishmania major beta tubulin 0.0516 0.992 1
Echinococcus multilocularis tubulin delta chain 0.009 0.0585 0.0539
Trypanosoma brucei alpha tubulin 0.0215 0.3333 0.2944
Trichomonas vaginalis tubulin epsilon chain, putative 0.0516 0.992 0.9915
Toxoplasma gondii beta-1 tubulin, putative 0.0516 0.992 1
Entamoeba histolytica tubulin alpha-1 chain 0.0215 0.3333 0.2678
Brugia malayi Tubulin alpha chain 0.0215 0.3333 0.3325
Toxoplasma gondii alpha-tubulin I, putative 0.0215 0.3333 0.3325
Echinococcus multilocularis tubulin alpha chain 0.0215 0.3333 0.3325
Echinococcus granulosus Tubulin alpha 1 chain 0.0215 0.3333 0.336
Trypanosoma cruzi beta tubulin, putative 0.0516 0.992 1
Trypanosoma brucei epsilon tubulin 0.0207 0.3147 0.2745
Echinococcus granulosus tubulin alpha 0.0207 0.3147 0.3173
Loa Loa (eye worm) alpha-tubulin 0.0215 0.3333 0.3325
Trichomonas vaginalis tubulin beta chain, putative 0.0117 0.1181 0.0633
Echinococcus multilocularis Tubulin beta 2C chain 0.0516 0.992 1
Trypanosoma brucei beta tubulin 0.0516 0.992 1
Echinococcus granulosus tubulin delta chain 0.009 0.0585 0.0589
Loa Loa (eye worm) tubulin beta-1 chain 0.0516 0.992 1
Echinococcus granulosus beta tubulin 0.0516 0.992 1
Trichomonas vaginalis tubulin beta chain, putative 0.0215 0.3333 0.2919
Echinococcus granulosus Tubulin alpha 1 chain 0.0215 0.3333 0.336
Loa Loa (eye worm) branched-chain amino acid aminotransferase 0.0105 0.0924 0.0883
Trichomonas vaginalis tubulin alpha chain, putative 0.0516 0.992 0.9915
Brugia malayi Tubulin beta chain 0.009 0.0585 0.0539
Giardia lamblia Branched-chain amino acid aminotransferase lateral transfer candidate 0.0105 0.0924 0.0363
Brugia malayi Tubulin alpha chain 0.009 0.0585 0.0539
Loa Loa (eye worm) tubulin alpha 2 0.0125 0.1367 0.1332
Brugia malayi Tubulin beta chain 0.0117 0.1181 0.1143
Brugia malayi Cell division protein ftsZ 0.009 0.0585 0.0539
Loa Loa (eye worm) tubulin gamma chain 0.0207 0.3147 0.3136
Trypanosoma brucei alpha tubulin 0.0215 0.3333 0.2944
Trypanosoma brucei alpha tubulin 0.0215 0.3333 0.2944
Leishmania major beta tubulin 0.0516 0.992 1
Echinococcus granulosus Tubulin beta 2C chain 0.0516 0.992 1
Schistosoma mansoni tubulin subunit beta 0.0516 0.992 1
Giardia lamblia Beta tubulin 0.0516 0.992 1
Loa Loa (eye worm) hypothetical protein 0.0098 0.0771 0.0728
Echinococcus multilocularis tubulin subunit beta 0.0516 0.992 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0456 0.8618 0.8681
Schistosoma mansoni tubulin subunit beta 0.0516 0.992 1
Trypanosoma brucei branched-chain amino acid aminotransferase, putative 0.0105 0.0924 0.0363
Giardia lamblia Beta tubulin 0.0516 0.992 1
Echinococcus granulosus tubulin epsilon chain 0.0207 0.3147 0.3173
Brugia malayi Tubulin gamma chain 0.0207 0.3147 0.3136
Echinococcus multilocularis tubulin subunit TubB 0.0215 0.3333 0.3325
Echinococcus multilocularis tubulin alpha chain 0.0215 0.3333 0.3325
Brugia malayi tubulin alpha chain - mouse 0.0215 0.3333 0.3325
Leishmania major branched-chain amino acid aminotransferase, putative 0.0105 0.0924 0.0363
Loa Loa (eye worm) hypothetical protein 0.0125 0.1367 0.1332
Entamoeba histolytica tubulin gamma chain 0.0207 0.3147 0.2472
Schistosoma mansoni alpha tubulin 0.0215 0.3333 0.3325
Wolbachia endosymbiont of Brugia malayi cell division protein FtsZ 0.009 0.0585 0.5
Trypanosoma brucei alpha tubulin, putative 0.0117 0.1181 0.0639
Entamoeba histolytica tubulin family protein 0.0516 0.992 1
Leishmania major alpha tubulin 0.0215 0.3333 0.2944
Plasmodium vivax tubulin alpha chain, putative 0.0215 0.3333 0.3325
Leishmania major beta tubulin 0.0516 0.992 1
Leishmania major beta tubulin 0.0516 0.992 1
Leishmania major beta tubulin 0.0516 0.992 1
Loa Loa (eye worm) tubulin alpha chain 0.0215 0.3333 0.3325
Toxoplasma gondii Branched-chain-amino-acid aminotransferase 0.0105 0.0924 0.0883
Toxoplasma gondii beta tubulin 0.0516 0.992 1
Plasmodium falciparum tubulin beta chain 0.0516 0.992 1
Trypanosoma brucei epsilon tubulin 0.0207 0.3147 0.2745
Schistosoma mansoni tubulin subunit beta 0.0516 0.992 1
Trypanosoma brucei branched-chain amino acid aminotransferase, putative 0.0105 0.0924 0.0363
Trichomonas vaginalis branched-chain amino acid aminotransferase, putative 0.0105 0.0924 0.036
Trichomonas vaginalis tubulin beta chain, putative 0.0215 0.3333 0.2919
Echinococcus granulosus Tubulin beta 2C chain 0.0516 0.992 1
Schistosoma mansoni tubulin subunit beta 0.0516 0.992 1
Plasmodium vivax tubulin epsilon chain, putative 0.0207 0.3147 0.3136
Leishmania major beta tubulin 0.0516 0.992 1
Echinococcus granulosus tubulin beta 1 chain 0.0516 0.992 1
Trichomonas vaginalis tubulin alpha chain, putative 0.0117 0.1181 0.0633
Echinococcus multilocularis tubulin alpha 0.0207 0.3147 0.3136
Leishmania major beta tubulin 0.0516 0.992 1
Echinococcus multilocularis Tubulin alpha 1 chain 0.0215 0.3333 0.3325
Loa Loa (eye worm) hypothetical protein 0.0215 0.3333 0.3325
Loa Loa (eye worm) tubulin alpha-3 chain 0.0098 0.0771 0.0728
Echinococcus granulosus tubulin gamma 1 chain 0.0207 0.3147 0.3173
Echinococcus granulosus tubulin alpha chain 0.0215 0.3333 0.336
Brugia malayi Tubulin alpha-2 chain 0.0215 0.3333 0.3325
Entamoeba histolytica tubulin alpha chain, putative 0.0215 0.3333 0.2678
Plasmodium vivax delta tubulin, putative 0.009 0.0585 0.0539
Schistosoma mansoni alpha tubulin 0.0215 0.3333 0.3325
Echinococcus multilocularis Tubulin alpha 1 chain 0.0215 0.3333 0.3325
Schistosoma mansoni tubulin subunit alpha 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
Trypanosoma brucei epsilon tubulin 0.0207 0.3147 0.2745
Echinococcus granulosus tubulin subunit TubB 0.0215 0.3333 0.336
Trypanosoma cruzi epsilon tubulin, putative 0.0207 0.3147 0.2745
Echinococcus multilocularis Tubulin beta 2C chain 0.0516 0.992 1
Echinococcus granulosus tubulin alpha 1C chain 0.0215 0.3333 0.336
Echinococcus multilocularis tubulin alpha chain 0.0215 0.3333 0.3325
Entamoeba histolytica tubulin family protein 0.0516 0.992 1
Brugia malayi Branched-chain amino acid aminotransferase, cytosolic, putative 0.0105 0.0924 0.0883
Leishmania major alpha tubulin 0.0215 0.3333 0.2944
Trichomonas vaginalis tubulin gamma chain, putative 0.0207 0.3147 0.2722
Leishmania major alpha tubulin 0.0215 0.3333 0.2944
Leishmania major alpha tubulin 0.0215 0.3333 0.2944
Trichomonas vaginalis tubulin beta chain, putative 0.0215 0.3333 0.2919
Onchocerca volvulus 0.0117 0.1181 0.1134
Schistosoma mansoni tubulin subunit beta 0.0516 0.992 1
Trichomonas vaginalis tubulin beta chain, putative 0.0215 0.3333 0.2919
Echinococcus granulosus alpha tubulin 0.0215 0.3333 0.336
Trypanosoma brucei tubulin gamma chain 0.0207 0.3147 0.2745
Echinococcus multilocularis tubulin alpha 3 chain 0.0215 0.3333 0.3325
Loa Loa (eye worm) tubulin beta-4 chain 0.0516 0.992 1
Echinococcus granulosus tubulin alpha chain 0.0215 0.3333 0.336
Leishmania major alpha tubulin 0.0215 0.3333 0.2944
Giardia lamblia Gamma tubulin 0.0207 0.3147 0.2745
Echinococcus granulosus beta tubulin 0.0516 0.992 1
Brugia malayi Tubulin alpha-2 chain 0.0215 0.3333 0.3325
Trypanosoma brucei beta tubulin 0.0516 0.992 1
Plasmodium vivax tubulin gamma chain, putative 0.0207 0.3147 0.3136
Echinococcus granulosus tubulin alpha 3 chain 0.0215 0.3333 0.336
Leishmania major epsilon tubulin, putative 0.0207 0.3147 0.2745
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0117 0.1181 0.0633
Loa Loa (eye worm) tubulin alpha 2 0.0125 0.1367 0.1332
Echinococcus granulosus tubulin alpha chain 0.0215 0.3333 0.336
Loa Loa (eye worm) BEN-1 protein 0.0516 0.992 1
Trichomonas vaginalis tubulin alpha chain, putative 0.0207 0.3147 0.2722
Echinococcus multilocularis beta tubulin 0.0516 0.992 1
Leishmania major beta tubulin 0.0516 0.992 1
Brugia malayi Tubulin beta-1 chain 0.0516 0.992 1
Loa Loa (eye worm) tubulin alpha-2 chain 0.0215 0.3333 0.3325
Schistosoma mansoni tubulin subunit alpha 0.0215 0.3333 0.3325
Trichomonas vaginalis tubulin, putative 0.0117 0.1181 0.0633
Echinococcus granulosus histone lysine methyltransferase setb 0.0065 0.0053 0.0053
Echinococcus multilocularis peroxisome assembly protein 26 0.0215 0.3333 0.3325
Mycobacterium leprae PROBABLE BRANCHED-CHAIN AMINO ACID TRANSAMINASE ILVE 0.0105 0.0924 1
Echinococcus multilocularis tubulin, beta 4A class IVa 0.0516 0.992 1
Trypanosoma brucei branched-chain amino acid aminotransferase, putative 0.0105 0.0924 0.0363
Loa Loa (eye worm) alpha-tubulin 0.0215 0.3333 0.3325
Trypanosoma cruzi alpha tubulin, putative 0.0215 0.3333 0.2944
Leishmania major beta tubulin 0.0516 0.992 1
Loa Loa (eye worm) tubulin beta chain 0.009 0.0585 0.0539
Leishmania major alpha tubulin 0.0215 0.3333 0.2944
Schistosoma mansoni tubulin subunit alpha 0.009 0.0585 0.0539
Leishmania major alpha tubulin 0.0215 0.3333 0.2944
Echinococcus multilocularis Tubulin alpha 1 chain 0.0215 0.3333 0.3325
Loa Loa (eye worm) tubulin alpha chain 0.0215 0.3333 0.3325
Schistosoma mansoni tubulin subunit alpha 0.0215 0.3333 0.3325
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0125 0.1367 0.0831
Schistosoma mansoni tubulin subunit beta 0.009 0.0585 0.0539
Toxoplasma gondii tubulin/FtsZ family, GTPase domain-containing protein 0.009 0.0585 0.0539
Echinococcus granulosus Tubulin alpha 1 chain 0.0215 0.3333 0.336
Leishmania major beta tubulin 0.0516 0.992 1
Trypanosoma brucei beta tubulin 0.0516 0.992 1
Plasmodium falciparum tubulin gamma chain 0.0207 0.3147 0.2745
Schistosoma mansoni tubulin subunit beta 0.0516 0.992 1
Echinococcus multilocularis hypothetical protein 0.0215 0.3333 0.3325
Echinococcus granulosus Tubulin beta 2C chain 0.0516 0.992 1
Trichomonas vaginalis tubulin, putative 0.0516 0.992 0.9915
Loa Loa (eye worm) tubulin beta chain 0.0516 0.992 1
Schistosoma mansoni tubulin subunit epsilon 0.0207 0.3147 0.3136
Trichomonas vaginalis tubulin, putative 0.0117 0.1181 0.0633
Echinococcus multilocularis tubulin alpha 1C chain 0.0215 0.3333 0.3325
Trypanosoma brucei alpha tubulin 0.0215 0.3333 0.2944
Leishmania major beta tubulin 0.0516 0.992 1
Loa Loa (eye worm) alpha-tubulin isotype 2 0.0125 0.1367 0.1332
Echinococcus multilocularis tubulin alpha chain 0.0215 0.3333 0.3325
Echinococcus granulosus tubulin alpha 1C chain 0.0215 0.3333 0.336
Mycobacterium ulcerans branched-chain amino acid aminotransferase 0.0105 0.0924 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0516 0.992 1
Echinococcus granulosus peroxisome assembly protein 26 0.0215 0.3333 0.336
Trichomonas vaginalis tubulin epsilon chain, putative 0.0215 0.3333 0.2919
Trypanosoma cruzi epsilon tubulin, putative 0.0207 0.3147 0.2745
Brugia malayi tubulin alpha-2 chain 0.0215 0.3333 0.3325
Brugia malayi alpha-tubulin 0.0215 0.3333 0.3325
Toxoplasma gondii tubulin/FtsZ family, GTPase domain-containing protein 0.0207 0.3147 0.3136
Toxoplasma gondii tubulin/FtsZ family, GTPase domain-containing protein 0.009 0.0585 0.0539
Trichomonas vaginalis tubulin epsilon chain, putative 0.0516 0.992 0.9915
Echinococcus granulosus tubulin alpha 3 chain 0.0215 0.3333 0.336
Echinococcus granulosus Tubulin beta 2C chain 0.0516 0.992 1
Echinococcus multilocularis tubulin gamma 1 chain 0.0207 0.3147 0.3136
Schistosoma mansoni tubulin subunit delta 0.009 0.0585 0.0539
Trichomonas vaginalis tubulin alpha chain, putative 0.0117 0.1181 0.0633
Trichomonas vaginalis subgroup IIIi aminotransferase, putative 0.0105 0.0924 0.036
Leishmania major alpha tubulin 0.0215 0.3333 0.2944
Leishmania major gamma-tubulin 0.0207 0.3147 0.2745
Echinococcus multilocularis tubulin epsilon chain 0.0207 0.3147 0.3136
Leishmania major beta tubulin 0.0516 0.992 1
Mycobacterium tuberculosis Branched-chain amino acid transaminase IlvE 0.0105 0.0924 1
Plasmodium vivax tubulin beta chain, putative 0.0516 0.992 1
Leishmania major beta tubulin 0.0516 0.992 1
Plasmodium falciparum alpha tubulin 1 0.0215 0.3333 0.2944
Trypanosoma cruzi tubulin gamma chain 0.0207 0.3147 0.2745
Treponema pallidum cell division protein FtsZ 0.009 0.0585 0.5
Leishmania major alpha tubulin 0.0215 0.3333 0.2944
Trichomonas vaginalis tubulin beta chain, putative 0.0215 0.3333 0.2919
Leishmania major alpha tubulin 0.0215 0.3333 0.2944
Echinococcus granulosus tubulin subunit beta 0.0516 0.992 1
Trichomonas vaginalis tubulin gamma chain, putative 0.0516 0.992 0.9915
Leishmania major beta tubulin 0.0516 0.992 1

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.