Detailed information for compound 104285

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 628.205 | Formula: C30H34ClN5O4S2
  • H donors: 0 H acceptors: 4 LogP: 3.47 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc2c(c1)sc(c2)S(=O)(=O)N1CCN(C(C1)CC(=O)N1CCCCC1)C(=O)c1ccc(cc1)C1=NCCN1C
  • InChi: 1S/C30H34ClN5O4S2/c1-33-14-11-32-29(33)21-5-7-22(8-6-21)30(38)36-16-15-35(20-25(36)19-27(37)34-12-3-2-4-13-34)42(39,40)28-17-23-9-10-24(31)18-26(23)41-28/h5-10,17-18,25H,2-4,11-16,19-20H2,1H3
  • InChiKey: AUBOHVUUJZWPDP-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
Brugia malayi Tubulin alpha chain 0.014 1 1
Loa Loa (eye worm) tubulin alpha 2 0.0065 0.2977 0.2977
Echinococcus multilocularis tubulin subunit beta 0.0075 0.3974 0.3974
Trichomonas vaginalis tubulin alpha chain, putative 0.0075 0.3974 0.3974
Echinococcus granulosus Tubulin beta 2C chain 0.0075 0.3974 0.3974
Echinococcus granulosus tubulin alpha chain 0.014 1 1
Leishmania major beta tubulin 0.0075 0.3974 0.3974
Leishmania major beta tubulin 0.0075 0.3974 0.3974
Echinococcus granulosus peroxisome assembly protein 26 0.014 1 1
Brugia malayi Tubulin alpha-2 chain 0.014 1 1
Echinococcus granulosus Tubulin alpha 1 chain 0.014 1 1
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0043 0.0924 0.0924
Loa Loa (eye worm) hypothetical protein 0.014 1 1
Echinococcus multilocularis beta tubulin 0.0075 0.3974 0.3974
Echinococcus multilocularis Tubulin beta 2C chain 0.0075 0.3974 0.3974
Trypanosoma cruzi tubulin gamma chain 0.0075 0.3974 0.3974
Loa Loa (eye worm) tubulin beta-1 chain 0.0075 0.3974 0.3974
Schistosoma mansoni tubulin subunit epsilon 0.0075 0.3974 0.3974
Echinococcus granulosus tubulin alpha 1C chain 0.014 1 1
Loa Loa (eye worm) tubulin beta-2A chain 0.0075 0.3974 0.3974
Trichomonas vaginalis tubulin epsilon chain, putative 0.0075 0.3974 0.3974
Leishmania major beta tubulin 0.0075 0.3974 0.3974
Echinococcus granulosus tubulin beta 1 chain 0.0075 0.3974 0.3974
Echinococcus granulosus tubulin alpha chain 0.014 1 1
Trichomonas vaginalis tubulin gamma chain, putative 0.0075 0.3974 0.3974
Echinococcus granulosus tubulin gamma 1 chain 0.0075 0.3974 0.3974
Trichomonas vaginalis tubulin alpha chain, putative 0.0075 0.3974 0.3974
Schistosoma mansoni tubulin subunit beta 0.0075 0.3974 0.3974
Echinococcus granulosus tubulin alpha chain 0.014 1 1
Loa Loa (eye worm) alpha-tubulin isotype 2 0.0107 0.6951 0.6951
Leishmania major alpha tubulin 0.014 1 1
Echinococcus multilocularis tubulin alpha chain 0.014 1 1
Mycobacterium ulcerans cell division protein FtsZ 0.0033 0 0.5
Trypanosoma brucei alpha tubulin 0.014 1 1
Echinococcus multilocularis tubulin alpha 3 chain 0.014 1 1
Leishmania major beta tubulin 0.0075 0.3974 0.3974
Leishmania major beta tubulin 0.0075 0.3974 0.3974
Leishmania major epsilon tubulin, putative 0.0075 0.3974 0.3974
Trypanosoma brucei alpha tubulin, putative 0.0043 0.0924 0.0924
Plasmodium falciparum tubulin epsilon chain, putative 0.0075 0.3974 0.3974
Echinococcus granulosus Tubulin beta 2C chain 0.0075 0.3974 0.3974
Echinococcus multilocularis beta tubulin 0.0075 0.3974 0.3974
Loa Loa (eye worm) tubulin beta chain 0.0075 0.3974 0.3974
Echinococcus granulosus Tubulin alpha 1 chain 0.014 1 1
Leishmania major beta tubulin 0.0075 0.3974 0.3974
Echinococcus multilocularis Tubulin beta 2C chain 0.0075 0.3974 0.3974
Leishmania major beta tubulin 0.0075 0.3974 0.3974
Leishmania major beta tubulin 0.0075 0.3974 0.3974
Leishmania major beta tubulin 0.0075 0.3974 0.3974
Leishmania major alpha tubulin 0.014 1 1
Echinococcus multilocularis tubulin alpha 1C chain 0.014 1 1
Plasmodium falciparum alpha tubulin 1 0.014 1 1
Echinococcus multilocularis hypothetical protein 0.014 1 1
Leishmania major alpha tubulin 0.014 1 1
Leishmania major beta tubulin 0.0075 0.3974 0.3974
Trichomonas vaginalis tubulin alpha chain, putative 0.0043 0.0924 0.0924
Giardia lamblia Alpha-tubulin 0.014 1 1
Echinococcus granulosus tubulin alpha chain 0.014 1 1
Giardia lamblia Beta tubulin 0.0075 0.3974 0.3974
Plasmodium vivax tubulin alpha chain, putative 0.014 1 1
Brugia malayi Tubulin alpha-2 chain 0.014 1 1
Schistosoma mansoni alpha tubulin 0.014 1 1
Entamoeba histolytica tubulin alpha chain, putative 0.014 1 1
Wolbachia endosymbiont of Brugia malayi cell division protein FtsZ 0.0033 0 0.5
Loa Loa (eye worm) BEN-1 protein 0.0075 0.3974 0.3974
Echinococcus granulosus tubulin beta 4A class IVa 0.0075 0.3974 0.3974
Leishmania major beta tubulin 0.0075 0.3974 0.3974
Echinococcus granulosus tubulin alpha 0.0075 0.3974 0.3974
Echinococcus multilocularis peroxisome assembly protein 26 0.014 1 1
Leishmania major beta tubulin 0.0075 0.3974 0.3974
Echinococcus granulosus Tubulin beta 2C chain 0.0075 0.3974 0.3974
Loa Loa (eye worm) tubulin alpha chain 0.014 1 1
Echinococcus multilocularis tubulin alpha chain 0.014 1 1
Echinococcus multilocularis Tubulin alpha 1 chain 0.014 1 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0075 0.3974 0.3974
Trypanosoma brucei beta tubulin 0.0075 0.3974 0.3974
Echinococcus granulosus Tubulin beta 2C chain 0.0075 0.3974 0.3974
Giardia lamblia Beta tubulin 0.0075 0.3974 0.3974
Echinococcus granulosus beta tubulin 0.0075 0.3974 0.3974
Echinococcus granulosus tubulin epsilon chain 0.0075 0.3974 0.3974
Brugia malayi tubulin alpha chain - mouse 0.014 1 1
Schistosoma mansoni tubulin subunit beta 0.0075 0.3974 0.3974
Trichomonas vaginalis tubulin beta chain, putative 0.014 1 1
Trypanosoma cruzi epsilon tubulin, putative 0.0075 0.3974 0.3974
Schistosoma mansoni tubulin subunit beta 0.0075 0.3974 0.3974
Leishmania major alpha tubulin 0.014 1 1
Trichomonas vaginalis tubulin beta chain, putative 0.014 1 1
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0107 0.6951 0.6951
Trichomonas vaginalis tubulin beta chain, putative 0.0043 0.0924 0.0924
Leishmania major alpha tubulin 0.014 1 1
Echinococcus multilocularis Tubulin alpha 1 chain 0.014 1 1
Trypanosoma brucei beta tubulin 0.0075 0.3974 0.3974
Trypanosoma cruzi alpha tubulin, putative 0.014 1 1
Plasmodium vivax tubulin beta chain, putative 0.0075 0.3974 0.3974
Trichomonas vaginalis tubulin, putative 0.0043 0.0924 0.0924
Echinococcus multilocularis tubulin subunit TubB 0.014 1 1
Leishmania major beta tubulin 0.0075 0.3974 0.3974
Loa Loa (eye worm) tubulin gamma chain 0.0075 0.3974 0.3974
Trichomonas vaginalis tubulin beta chain, putative 0.014 1 1
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.014 1 1
Toxoplasma gondii alpha tubulin TUBA1 0.014 1 1
Leishmania major beta tubulin 0.0075 0.3974 0.3974
Schistosoma mansoni alpha tubulin 0.014 1 1
Trichomonas vaginalis tubulin alpha chain, putative 0.0043 0.0924 0.0924
Trichomonas vaginalis tubulin beta chain, putative 0.014 1 1
Toxoplasma gondii beta tubulin 0.0075 0.3974 0.3974
Trypanosoma brucei epsilon tubulin 0.0075 0.3974 0.3974
Leishmania major beta tubulin 0.0075 0.3974 0.3974
Toxoplasma gondii tubulin/FtsZ family, GTPase domain-containing protein 0.0075 0.3974 0.3974
Trypanosoma brucei epsilon tubulin 0.0075 0.3974 0.3974
Loa Loa (eye worm) BEN-1 protein 0.0075 0.3974 0.3974
Echinococcus multilocularis tubulin gamma 1 chain 0.0075 0.3974 0.3974
Giardia lamblia Beta tubulin 0.0075 0.3974 0.3974
Echinococcus multilocularis tubulin alpha chain 0.014 1 1
Echinococcus granulosus Tubulin beta 2C chain 0.0075 0.3974 0.3974
Loa Loa (eye worm) tubulin alpha 2 0.0107 0.6951 0.6951
Echinococcus multilocularis tubulin beta 1 chain 0.0075 0.3974 0.3974
Toxoplasma gondii beta-1 tubulin, putative 0.0075 0.3974 0.3974
Leishmania major beta tubulin 0.0075 0.3974 0.3974
Trypanosoma cruzi beta tubulin, putative 0.0075 0.3974 0.3974
Echinococcus multilocularis tubulin alpha 0.0075 0.3974 0.3974
Echinococcus multilocularis tubulin alpha chain 0.014 1 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0075 0.3974 0.3974
Echinococcus granulosus beta tubulin 0.0075 0.3974 0.3974
Trichomonas vaginalis tubulin, putative 0.0075 0.3974 0.3974
Trypanosoma brucei alpha tubulin 0.014 1 1
Trichomonas vaginalis tubulin alpha chain, putative 0.0043 0.0924 0.0924
Schistosoma mansoni tubulin subunit beta 0.0075 0.3974 0.3974
Leishmania major alpha tubulin 0.014 1 1
Trypanosoma brucei beta tubulin 0.0075 0.3974 0.3974
Trichomonas vaginalis tubulin beta chain, putative 0.0075 0.3974 0.3974
Loa Loa (eye worm) tubulin alpha 2 0.0107 0.6951 0.6951
Trichomonas vaginalis tubulin gamma chain, putative 0.0075 0.3974 0.3974
Entamoeba histolytica tubulin alpha-1 chain 0.014 1 1
Plasmodium falciparum tubulin gamma chain 0.0075 0.3974 0.3974
Brugia malayi Tubulin beta-1 chain 0.0075 0.3974 0.3974
Echinococcus granulosus tubulin alpha 1C chain 0.014 1 1
Leishmania major alpha tubulin 0.014 1 1
Echinococcus granulosus tubulin alpha 3 chain 0.014 1 1
Schistosoma mansoni tubulin subunit alpha 0.014 1 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.014 1 1
Loa Loa (eye worm) tubulin alpha-3 chain 0.0097 0.6026 0.6026
Echinococcus multilocularis Tubulin beta 2C chain 0.0075 0.3974 0.3974
Echinococcus multilocularis tubulin alpha chain 0.014 1 1
Echinococcus granulosus alpha tubulin 0.014 1 1
Leishmania major alpha tubulin 0.014 1 1
Loa Loa (eye worm) hypothetical protein 0.0107 0.6951 0.6951
Echinococcus multilocularis tubulin, beta 4A class IVa 0.0075 0.3974 0.3974
Leishmania major alpha tubulin 0.014 1 1
Echinococcus granulosus Tubulin alpha 1 chain 0.014 1 1
Toxoplasma gondii beta-tubulin, putative 0.0075 0.3974 0.3974
Brugia malayi Tubulin gamma chain 0.0075 0.3974 0.3974
Plasmodium vivax tubulin epsilon chain, putative 0.0075 0.3974 0.3974
Trichomonas vaginalis tubulin, putative 0.0043 0.0924 0.0924
Loa Loa (eye worm) tubulin alpha chain 0.014 1 1
Trichomonas vaginalis tubulin beta chain, putative 0.014 1 1
Giardia lamblia Gamma tubulin 0.0075 0.3974 0.3974
Echinococcus granulosus tubulin alpha chain 0.014 1 1
Trypanosoma brucei tubulin gamma chain 0.0075 0.3974 0.3974
Loa Loa (eye worm) tubulin beta-4 chain 0.0075 0.3974 0.3974
Trypanosoma brucei beta tubulin 0.0075 0.3974 0.3974
Echinococcus multilocularis Tubulin beta 2C chain 0.0075 0.3974 0.3974
Trichomonas vaginalis tubulin beta chain, putative 0.014 1 1
Treponema pallidum cell division protein FtsZ 0.0033 0 0.5
Echinococcus multilocularis Tubulin alpha 1 chain 0.014 1 1
Trypanosoma brucei beta tubulin 0.0075 0.3974 0.3974
Echinococcus granulosus tubulin subunit TubB 0.014 1 1
Schistosoma mansoni tubulin subunit alpha 0.014 1 1
Schistosoma mansoni tubulin subunit gamma 0.0075 0.3974 0.3974
Plasmodium vivax tubulin gamma chain, putative 0.0075 0.3974 0.3974
Schistosoma mansoni alpha tubulin 0.014 1 1
Leishmania major alpha tubulin 0.014 1 1
Trypanosoma brucei alpha tubulin 0.014 1 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.014 1 1
Echinococcus multilocularis tubulin alpha 3 chain 0.014 1 1
Leishmania major beta tubulin 0.0075 0.3974 0.3974
Loa Loa (eye worm) alpha-tubulin 0.014 1 1
Onchocerca volvulus 0.0043 0.0924 0.5
Leishmania major beta tubulin 0.0075 0.3974 0.3974
Loa Loa (eye worm) beta-tubulin 0.0075 0.3974 0.3974
Plasmodium falciparum alpha tubulin 2 0.014 1 1
Loa Loa (eye worm) tubulin alpha-2 chain 0.014 1 1
Echinococcus multilocularis tubulin epsilon chain 0.0075 0.3974 0.3974
Trypanosoma brucei epsilon tubulin 0.0075 0.3974 0.3974
Giardia lamblia Alpha-tubulin 0.014 1 1
Mycobacterium tuberculosis Cell division protein FtsZ 0.0033 0 0.5
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0097 0.6026 0.6026
Leishmania major gamma-tubulin 0.0075 0.3974 0.3974
Plasmodium vivax tubulin alpha chain, putative 0.014 1 1
Echinococcus multilocularis tubulin alpha 1C chain 0.014 1 1
Mycobacterium leprae cell division protein FtsZ 0.0033 0 0.5
Schistosoma mansoni tubulin subunit alpha 0.014 1 1
Toxoplasma gondii alpha-tubulin I, putative 0.014 1 1
Leishmania major alpha tubulin 0.014 1 1
Loa Loa (eye worm) hypothetical protein 0.0097 0.6026 0.6026
Leishmania major alpha tubulin 0.014 1 1
Brugia malayi alpha-tubulin 0.014 1 1
Echinococcus granulosus tubulin subunit beta 0.0075 0.3974 0.3974
Schistosoma mansoni tubulin subunit beta 0.0075 0.3974 0.3974
Loa Loa (eye worm) alpha-tubulin 0.014 1 1
Trichomonas vaginalis tubulin gamma chain, putative 0.0075 0.3974 0.3974
Trypanosoma cruzi epsilon tubulin, putative 0.0075 0.3974 0.3974
Plasmodium falciparum tubulin beta chain 0.0075 0.3974 0.3974
Trypanosoma brucei alpha tubulin 0.014 1 1
Echinococcus granulosus tubulin alpha 3 chain 0.014 1 1
Brugia malayi Tubulin beta chain 0.0043 0.0924 0.0924
Brugia malayi beta-tubulin, identical 0.0075 0.3974 0.3974
Schistosoma mansoni tubulin subunit beta 0.0075 0.3974 0.3974

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6 nM In vitro inhibitory activity against Coagulation factor X was determined ChEMBL. 15080981
IC50 (binding) = 6 nM In vitro inhibitory activity against Coagulation factor X was determined ChEMBL. 15080981

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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