Detailed information for compound 406802

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1538.68 | Formula: C66H71N15O19S5
  • H donors: 11 H acceptors: 19 LogP: 2.79 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 4
  • SMILES: CO/C(=C\1/NC(=O)[C@@H](NC(=O)c2csc(n2)c2cc(O)c(nc2c2csc(n2)[C@H]2NC(=O)c3nc([C@@H](NC(=O)c4nc1sc4)[C@@H]1OCc4c5c(COC(=O)[C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@@](C1)(C)O)N(C)C)cccc5n(c4C(=O)OC2)O)sc3)c1scc(n1)C(=O)NC(C(=O)N)CN1CCC(CC1)O)[C@H](O)C)/C
  • InChi: 1S/C66H71N15O19S5/c1-26(82)44-58(90)77-45(27(2)95-7)61-72-39(25-103-61)57(89)78-48-50-51(100-42-16-66(4,93)52(79(5)6)28(3)99-42)65(92)97-18-29-9-8-10-40-43(29)32(19-96-50)49(81(40)94)64(91)98-20-34(69-55(87)37-24-105-63(48)74-37)60-70-35(21-102-60)46-31(59-71-38(22-101-59)56(88)76-44)15-41(84)47(75-46)62-73-36(23-104-62)54(86)68-33(53(67)85)17-80-13-11-30(83)12-14-80/h8-10,15,21-26,28,30,33-34,42,44,48,50-52,82-84,93-94H,11-14,16-20H2,1-7H3,(H2,67,85)(H,68,86)(H,69,87)(H,76,88)(H,77,90)(H,78,89)/b45-27+/t26-,28+,33?,34+,42+,44+,48+,50+,51+,52-,66+/m1/s1
  • InChiKey: LDLBXKOQQGZPIY-XFGDTOHFSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Loa Loa (eye worm) tubulin alpha-3 chain 0.0241 0.3368 0.3337
Trichomonas vaginalis tubulin epsilon chain, putative 0.0598 0.9603 1
Trichomonas vaginalis tubulin alpha chain, putative 0.0175 0.2212 0.0876
Trypanosoma brucei beta tubulin 0.0598 0.9603 1
Leishmania major beta tubulin 0.0598 0.9603 1
Schistosoma mansoni alpha tubulin 0.0416 0.6418 0.6683
Giardia lamblia Beta tubulin 0.0598 0.9603 1
Echinococcus multilocularis tubulin alpha chain 0.0416 0.6418 0.6683
Echinococcus multilocularis Tubulin alpha 1 chain 0.0416 0.6418 0.6683
Echinococcus granulosus tubulin alpha chain 0.0416 0.6418 0.6683
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0175 0.2212 0.0876
Brugia malayi Tubulin gamma chain 0.0309 0.4552 0.3589
Echinococcus granulosus Tubulin beta 2C chain 0.0598 0.9603 1
Loa Loa (eye worm) alpha-tubulin isotype 2 0.0282 0.4077 0.4049
Echinococcus granulosus beta tubulin 0.0598 0.9603 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0598 0.9603 1
Echinococcus multilocularis tubulin alpha 3 chain 0.0416 0.6418 0.6683
Echinococcus granulosus tubulin alpha chain 0.0416 0.6418 0.6683
Echinococcus granulosus tubulin alpha 0.0309 0.4552 0.474
Entamoeba histolytica tubulin family protein 0.0598 0.9603 1
Trichomonas vaginalis tubulin, putative 0.0175 0.2212 0.0876
Schistosoma mansoni tubulin subunit alpha 0.0134 0.1503 0.1565
Leishmania major beta tubulin 0.0598 0.9603 1
Schistosoma mansoni tubulin subunit gamma 0.0309 0.4552 0.474
Loa Loa (eye worm) tubulin alpha 2 0.0107 0.1028 0.0986
Schistosoma mansoni tubulin subunit beta 0.0598 0.9603 1
Toxoplasma gondii beta-1 tubulin, putative 0.0598 0.9603 1
Echinococcus multilocularis beta tubulin 0.0598 0.9603 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0598 0.9603 1
Giardia lamblia Beta tubulin 0.0598 0.9603 1
Echinococcus granulosus Tubulin beta 2C chain 0.0598 0.9603 1
Echinococcus granulosus tubulin alpha chain 0.0416 0.6418 0.6683
Entamoeba histolytica tubulin alpha chain, putative 0.0416 0.6418 0.3693
Echinococcus multilocularis tubulin alpha chain 0.0416 0.6418 0.6683
Leishmania major beta tubulin 0.0598 0.9603 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0598 0.9603 1
Trichomonas vaginalis tubulin, putative 0.0175 0.2212 0.0876
Leishmania major alpha tubulin 0.0416 0.6418 0.6067
Echinococcus granulosus tubulin epsilon chain 0.0309 0.4552 0.474
Leishmania major beta tubulin 0.0598 0.9603 1
Entamoeba histolytica tubulin family protein 0.0598 0.9603 1
Plasmodium vivax tubulin alpha chain, putative 0.0416 0.6418 0.6067
Leishmania major alpha tubulin 0.0416 0.6418 0.6067
Trypanosoma brucei tubulin gamma chain 0.0309 0.4552 0.3765
Echinococcus granulosus Tubulin alpha 1 chain 0.0416 0.6418 0.6683
Schistosoma mansoni tubulin subunit beta 0.0598 0.9603 1
Echinococcus multilocularis tubulin alpha 3 chain 0.0416 0.6418 0.6683
Leishmania major beta tubulin 0.0598 0.9603 1
Leishmania major alpha tubulin 0.0416 0.6418 0.6067
Trypanosoma brucei alpha tubulin 0.0416 0.6418 0.6067
Loa Loa (eye worm) alpha-tubulin 0.0416 0.6418 0.6401
Leishmania major alpha tubulin 0.0416 0.6418 0.6067
Loa Loa (eye worm) hypothetical protein 0.0241 0.3368 0.3337
Schistosoma mansoni tubulin subunit epsilon 0.0309 0.4552 0.474
Echinococcus granulosus tubulin alpha 1C chain 0.0416 0.6418 0.6683
Loa Loa (eye worm) tubulin beta-2A chain 0.0598 0.9603 0.9601
Leishmania major beta tubulin 0.0598 0.9603 1
Leishmania major alpha tubulin 0.0416 0.6418 0.6067
Loa Loa (eye worm) tubulin alpha 2 0.0282 0.4077 0.4049
Echinococcus multilocularis beta tubulin 0.0598 0.9603 1
Trypanosoma brucei alpha tubulin, putative 0.0175 0.2212 0.0876
Trypanosoma brucei epsilon tubulin 0.0309 0.4552 0.3765
Echinococcus multilocularis hypothetical protein 0.0416 0.6418 0.6683
Echinococcus multilocularis Tubulin beta 2C chain 0.0598 0.9603 1
Echinococcus granulosus tubulin gamma 1 chain 0.0309 0.4552 0.474
Onchocerca volvulus Tyrosine kinase homolog 0.058 0.9286 1
Trypanosoma brucei beta tubulin 0.0598 0.9603 1
Leishmania major beta tubulin 0.0598 0.9603 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0416 0.6418 0.6067
Trypanosoma cruzi beta tubulin, putative 0.0598 0.9603 1
Leishmania major epsilon tubulin, putative 0.0309 0.4552 0.3765
Loa Loa (eye worm) tubulin beta chain 0.0598 0.9603 0.9601
Plasmodium vivax tubulin epsilon chain, putative 0.0309 0.4552 0.3765
Trichomonas vaginalis tubulin beta chain, putative 0.0175 0.2212 0.0876
Schistosoma mansoni tubulin subunit beta 0.0134 0.1503 0.1565
Leishmania major beta tubulin 0.0598 0.9603 1
Schistosoma mansoni tubulin subunit alpha 0.0416 0.6418 0.6683
Loa Loa (eye worm) hypothetical protein 0.0282 0.4077 0.4049
Echinococcus multilocularis peroxisome assembly protein 26 0.0416 0.6418 0.6683
Echinococcus granulosus tubulin beta 1 chain 0.0598 0.9603 1
Leishmania major alpha tubulin 0.0416 0.6418 0.6067
Trypanosoma cruzi alpha tubulin, putative 0.0416 0.6418 0.6067
Trypanosoma cruzi epsilon tubulin, putative 0.0309 0.4552 0.3765
Leishmania major beta tubulin 0.0598 0.9603 1
Giardia lamblia Gamma tubulin 0.0309 0.4552 0.3765
Echinococcus multilocularis roundabout 2 0.006 0.0217 0.0226
Leishmania major beta tubulin 0.0598 0.9603 1
Schistosoma mansoni cell adhesion molecule 0.0051 0.0047 0.0049
Echinococcus multilocularis tubulin gamma 1 chain 0.0309 0.4552 0.474
Leishmania major beta tubulin 0.0598 0.9603 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0217 0.0171
Trichomonas vaginalis tubulin beta chain, putative 0.0416 0.6418 0.6067
Brugia malayi Tubulin beta chain 0.0175 0.2212 0.0835
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0241 0.3368 0.2303
Trichomonas vaginalis tubulin beta chain, putative 0.0416 0.6418 0.6067
Leishmania major alpha tubulin 0.0416 0.6418 0.6067
Leishmania major beta tubulin 0.0598 0.9603 1
Echinococcus multilocularis tubulin alpha 1C chain 0.0416 0.6418 0.6683
Loa Loa (eye worm) BEN-1 protein 0.0598 0.9603 0.9601
Wolbachia endosymbiont of Brugia malayi cell division protein FtsZ 0.0134 0.1503 0.5
Schistosoma mansoni tubulin subunit alpha 0.0416 0.6418 0.6683
Loa Loa (eye worm) hypothetical protein 0.006 0.0217 0.0171
Mycobacterium tuberculosis Cell division protein FtsZ 0.0134 0.1503 0.5
Echinococcus multilocularis tubulin subunit TubB 0.0416 0.6418 0.6683
Trichomonas vaginalis tubulin beta chain, putative 0.0416 0.6418 0.6067
Echinococcus multilocularis tubulin alpha chain 0.0416 0.6418 0.6683
Echinococcus granulosus tubulin subunit TubB 0.0416 0.6418 0.6683
Loa Loa (eye worm) beta-tubulin 0.0598 0.9603 0.9601
Trichomonas vaginalis tubulin epsilon chain, putative 0.0416 0.6418 0.6067
Brugia malayi beta-tubulin, identical 0.0598 0.9603 0.9533
Trypanosoma brucei alpha tubulin 0.0416 0.6418 0.6067
Plasmodium vivax tubulin alpha chain, putative 0.0416 0.6418 0.6067
Loa Loa (eye worm) alpha-tubulin 0.0416 0.6418 0.6401
Plasmodium falciparum tubulin beta chain 0.0598 0.9603 1
Schistosoma mansoni tubulin subunit beta 0.0598 0.9603 1
Echinococcus multilocularis tubulin delta chain 0.0134 0.1503 0.1565
Plasmodium falciparum tubulin epsilon chain, putative 0.0309 0.4552 0.3765
Leishmania major alpha tubulin 0.0416 0.6418 0.6067
Brugia malayi Tubulin beta-1 chain 0.0598 0.9603 0.9533
Leishmania major gamma-tubulin 0.0309 0.4552 0.3765
Loa Loa (eye worm) BEN-1 protein 0.0598 0.9603 0.9601
Trypanosoma brucei alpha tubulin 0.0416 0.6418 0.6067
Trichomonas vaginalis tubulin gamma chain, putative 0.0598 0.9603 1
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0416 0.6418 0.6067
Trichomonas vaginalis tubulin gamma chain, putative 0.0309 0.4552 0.3765
Echinococcus granulosus tubulin delta chain 0.0134 0.1503 0.1565
Trypanosoma cruzi tubulin gamma chain 0.0309 0.4552 0.3765
Echinococcus granulosus beta tubulin 0.0598 0.9603 1
Echinococcus granulosus Tubulin beta 2C chain 0.0598 0.9603 1
Trypanosoma brucei alpha tubulin 0.0416 0.6418 0.6067
Entamoeba histolytica tubulin alpha-1 chain 0.0416 0.6418 0.3693
Mycobacterium leprae cell division protein FtsZ 0.0134 0.1503 0.5
Toxoplasma gondii tubulin/FtsZ family, GTPase domain-containing protein 0.0309 0.4552 0.3765
Trichomonas vaginalis tubulin beta chain, putative 0.0598 0.9603 1
Echinococcus multilocularis tubulin alpha 1C chain 0.0416 0.6418 0.6683
Schistosoma mansoni tubulin subunit beta 0.0598 0.9603 1
Echinococcus multilocularis tubulin alpha chain 0.0416 0.6418 0.6683
Loa Loa (eye worm) hypothetical protein 0.0416 0.6418 0.6401
Loa Loa (eye worm) tubulin beta chain 0.0134 0.1503 0.1463
Schistosoma mansoni tubulin subunit beta 0.0598 0.9603 1
Echinococcus granulosus tubulin beta 4A class IVa 0.0598 0.9603 1
Trypanosoma brucei epsilon tubulin 0.0309 0.4552 0.3765
Echinococcus granulosus tubulin alpha 3 chain 0.0416 0.6418 0.6683
Trichomonas vaginalis tubulin gamma chain, putative 0.0309 0.4552 0.3765
Brugia malayi tubulin alpha-2 chain 0.0416 0.6418 0.5784
Loa Loa (eye worm) tubulin alpha chain 0.0416 0.6418 0.6401
Toxoplasma gondii alpha-tubulin I, putative 0.0416 0.6418 0.6067
Schistosoma mansoni tubulin subunit delta 0.0134 0.1503 0.1565
Trichomonas vaginalis tubulin alpha chain, putative 0.0175 0.2212 0.0876
Echinococcus multilocularis tubulin subunit beta 0.0598 0.9603 1
Echinococcus granulosus Tubulin beta 2C chain 0.0598 0.9603 1
Schistosoma mansoni tubulin subunit alpha 0.0416 0.6418 0.6683
Loa Loa (eye worm) tubulin alpha-2 chain 0.0416 0.6418 0.6401
Echinococcus granulosus peroxisome assembly protein 26 0.0416 0.6418 0.6683
Plasmodium vivax tubulin gamma chain, putative 0.0309 0.4552 0.3765
Loa Loa (eye worm) tubulin gamma chain 0.0309 0.4552 0.4527
Trichomonas vaginalis tubulin alpha chain, putative 0.0175 0.2212 0.0876
Leishmania major alpha tubulin 0.0416 0.6418 0.6067
Brugia malayi tubulin alpha chain - mouse 0.0416 0.6418 0.5784
Loa Loa (eye worm) tubulin beta-1 chain 0.0598 0.9603 0.9601
Leishmania major beta tubulin 0.0598 0.9603 1
Echinococcus granulosus alpha tubulin 0.0416 0.6418 0.6683
Trichomonas vaginalis tubulin beta chain, putative 0.0416 0.6418 0.6067
Leishmania major beta tubulin 0.0598 0.9603 1
Echinococcus multilocularis tubulin, beta 4A class IVa 0.0598 0.9603 1
Toxoplasma gondii beta tubulin 0.0598 0.9603 1
Echinococcus granulosus roundabout 2 0.006 0.0217 0.0226
Trypanosoma brucei beta tubulin 0.0309 0.4552 0.3765
Echinococcus multilocularis tubulin epsilon chain 0.0309 0.4552 0.474
Loa Loa (eye worm) tubulin alpha 2 0.0282 0.4077 0.4049
Echinococcus multilocularis Tubulin alpha 1 chain 0.0416 0.6418 0.6683
Trypanosoma brucei epsilon tubulin 0.0309 0.4552 0.3765
Leishmania major beta tubulin 0.0598 0.9603 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0598 0.9603 1
Loa Loa (eye worm) tubulin alpha chain 0.0416 0.6418 0.6401
Plasmodium falciparum tubulin gamma chain 0.0309 0.4552 0.3765
Trypanosoma brucei beta tubulin 0.0598 0.9603 1
Echinococcus multilocularis Tubulin alpha 1 chain 0.0416 0.6418 0.6683
Brugia malayi Tubulin alpha-2 chain 0.0416 0.6418 0.5784
Leishmania major alpha tubulin 0.0416 0.6418 0.6067
Mycobacterium ulcerans cell division protein FtsZ 0.0134 0.1503 0.5
Leishmania major alpha tubulin 0.0416 0.6418 0.6067
Echinococcus granulosus tubulin alpha chain 0.0416 0.6418 0.6683
Leishmania major beta tubulin 0.0598 0.9603 1
Echinococcus granulosus tubulin alpha 1C chain 0.0416 0.6418 0.6683
Echinococcus granulosus Tubulin alpha 1 chain 0.0416 0.6418 0.6683
Leishmania major beta tubulin 0.0598 0.9603 1
Trichomonas vaginalis tubulin beta chain, putative 0.0416 0.6418 0.6067
Schistosoma mansoni alpha tubulin 0.0416 0.6418 0.6683
Leishmania major beta tubulin 0.0598 0.9603 1
Echinococcus multilocularis tubulin beta 1 chain 0.0598 0.9603 1
Toxoplasma gondii alpha tubulin TUBA1 0.0416 0.6418 0.6067
Trypanosoma cruzi epsilon tubulin, putative 0.0309 0.4552 0.3765
Trichomonas vaginalis tubulin, putative 0.0598 0.9603 1
Brugia malayi Tubulin alpha chain 0.0416 0.6418 0.5784
Brugia malayi alpha-tubulin 0.0416 0.6418 0.5784
Onchocerca volvulus 0.0567 0.9055 0.9674
Trichomonas vaginalis tubulin alpha chain, putative 0.0598 0.9603 1
Echinococcus multilocularis tubulin alpha chain 0.0416 0.6418 0.6683
Echinococcus granulosus tubulin alpha chain 0.0416 0.6418 0.6683
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0621 1 1
Plasmodium falciparum alpha tubulin 2 0.0416 0.6418 0.6067
Echinococcus multilocularis tubulin alpha 0.0309 0.4552 0.474
Schistosoma mansoni tubulin subunit beta 0.0598 0.9603 1
Giardia lamblia Alpha-tubulin 0.0416 0.6418 0.6067
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0051 0.0047 0.0049
Plasmodium vivax tubulin beta chain, putative 0.0598 0.9603 1
Echinococcus granulosus tubulin subunit beta 0.0598 0.9603 1
Leishmania major alpha tubulin 0.0416 0.6418 0.6067
Trichomonas vaginalis tubulin beta chain, putative 0.0416 0.6418 0.6067
Echinococcus granulosus Tubulin alpha 1 chain 0.0416 0.6418 0.6683
Plasmodium falciparum alpha tubulin 1 0.0416 0.6418 0.6067
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0282 0.4077 0.3178
Brugia malayi Tubulin alpha-2 chain 0.0416 0.6418 0.5784
Giardia lamblia Beta tubulin 0.0598 0.9603 1
Loa Loa (eye worm) tubulin beta-4 chain 0.0598 0.9603 0.9601
Echinococcus granulosus Tubulin beta 2C chain 0.0598 0.9603 1
Schistosoma mansoni alpha tubulin 0.0416 0.6418 0.6683
Echinococcus granulosus tubulin alpha 3 chain 0.0416 0.6418 0.6683
Treponema pallidum cell division protein FtsZ 0.0134 0.1503 0.5
Trichomonas vaginalis tubulin epsilon chain, putative 0.0598 0.9603 1
Trichomonas vaginalis tubulin alpha chain, putative 0.0309 0.4552 0.3765
Trypanosoma brucei beta tubulin 0.0598 0.9603 1
Toxoplasma gondii beta-tubulin, putative 0.0598 0.9603 1
Giardia lamblia Alpha-tubulin 0.0416 0.6418 0.6067

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 0.007 ug ml-1 In vitro antibacterial activity of the compound against penicillin-resistant Streptococcus pneumoniae A28272 ChEMBL. 15482927
MIC (functional) = 0.06 ug ml-1 In vitro antibacterial activity of the compound against methicillin-sensitive Staphylococcus aureus A15090 ChEMBL. 15482927
MIC (functional) = 0.25 ug ml-1 In vitro antibacterial activity of the compound against methicillin-sensitive Enterococcus faecalis A20688 ChEMBL. 15482927
PD50 (functional) = 2.1 mg kg-1 In vivo efficacy (PD50) against lethal S. aureus systemic infection model in mice ChEMBL. 15482927
PD50 (functional) = 2.1 mg kg-1 In vivo efficacy (PD50) against lethal S. aureus systemic infection model in mice ChEMBL. 15482927
Solubility > 2.7 mg ml-1 Equilibrium water solubility of the compound at pH 3.8 ChEMBL. 15482927

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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