Detailed information for compound 378641

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1219.28 | Formula: C52H74N12O20S
  • H donors: 14 H acceptors: 20 LogP: -4.56 Rotable bonds: 43
    Rule of 5 violations (Lipinski): 4
  • SMILES: CSCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)CO)Cc1ccc(cc1)O)CC(=O)O)CCC(=O)O)CC(=O)O)C)NC(=O)CNC(=O)C
  • InChi: 1S/C52H74N12O20S/c1-26(55-49(81)37-8-5-18-63(37)52(84)38-9-6-19-64(38)50(82)31(16-20-85-3)56-39(68)24-54-27(2)66)44(76)58-33(22-41(71)72)47(79)57-30(14-15-40(69)70)45(77)60-34(23-42(73)74)48(80)59-32(21-28-10-12-29(67)13-11-28)46(78)61-35(25-65)51(83)62-17-4-7-36(62)43(53)75/h10-13,26,30-38,65,67H,4-9,14-25H2,1-3H3,(H2,53,75)(H,54,66)(H,55,81)(H,56,68)(H,57,79)(H,58,76)(H,59,80)(H,60,77)(H,61,78)(H,69,70)(H,71,72)(H,73,74)/t26-,30-,31-,32-,33-,34-,35-,36-,37-,38-/m0/s1
  • InChiKey: YOIRCPCKBXPXHP-GGELCMKGSA-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
Trypanosoma brucei beta tubulin 0.0603 0.2392 0.3785
Trichomonas vaginalis tubulin, putative 0.0341 0.1016 0.0881
Trichomonas vaginalis tubulin beta chain, putative 0.0815 0.3503 0.613
Echinococcus multilocularis roundabout 2 0.019 0.0217 0.0407
Schistosoma mansoni alpha tubulin 0.0815 0.3503 0.6564
Loa Loa (eye worm) BEN-1 protein 0.1164 0.5337 0.5315
Echinococcus granulosus tubulin gamma 1 chain 0.0603 0.2392 0.4482
Echinococcus multilocularis tubulin alpha 0.0603 0.2392 0.4482
Echinococcus granulosus tubulin alpha 1C chain 0.0815 0.3503 0.6564
Giardia lamblia Alpha-tubulin 0.0815 0.3503 0.613
Leishmania major alpha tubulin 0.0815 0.3503 0.613
Trichomonas vaginalis tubulin alpha chain, putative 0.0341 0.1016 0.0881
Echinococcus granulosus roundabout 2 0.019 0.0217 0.0407
Leishmania major beta tubulin 0.1164 0.5337 1
Schistosoma mansoni tubulin subunit gamma 0.0603 0.2392 0.4482
Trichomonas vaginalis tubulin, putative 0.0341 0.1016 0.0881
Leishmania major beta tubulin 0.1164 0.5337 1
Schistosoma mansoni alpha tubulin 0.0815 0.3503 0.6564
Trypanosoma brucei epsilon tubulin 0.0603 0.2392 0.3785
Loa Loa (eye worm) BEN-1 protein 0.1164 0.5337 0.5315
Leishmania major alpha tubulin 0.0815 0.3503 0.613
Schistosoma mansoni tubulin subunit beta 0.1164 0.5337 1
Toxoplasma gondii alpha tubulin TUBA1 0.0815 0.3503 0.613
Echinococcus multilocularis Tubulin beta 2C chain 0.1164 0.5337 1
Schistosoma mansoni tubulin subunit beta 0.1164 0.5337 1
Leishmania major beta tubulin 0.1164 0.5337 1
Echinococcus multilocularis Tubulin beta 2C chain 0.1164 0.5337 1
Echinococcus granulosus Tubulin beta 2C chain 0.1164 0.5337 1
Trichomonas vaginalis tubulin beta chain, putative 0.0815 0.3503 0.613
Leishmania major gamma-tubulin 0.0603 0.2392 0.3785
Leishmania major alpha tubulin 0.0815 0.3503 0.613
Echinococcus granulosus tubulin beta 4A class IVa 0.1164 0.5337 1
Loa Loa (eye worm) hypothetical protein 0.0474 0.171 0.167
Entamoeba histolytica tubulin family protein 0.1164 0.5337 1
Plasmodium falciparum tubulin gamma chain 0.0603 0.2392 0.3785
Echinococcus multilocularis tubulin alpha 3 chain 0.0815 0.3503 0.6564
Loa Loa (eye worm) beta-tubulin 0.1164 0.5337 0.5315
Toxoplasma gondii beta tubulin 0.1164 0.5337 1
Echinococcus granulosus tubulin alpha chain 0.0815 0.3503 0.6564
Leishmania major beta tubulin 0.1164 0.5337 1
Echinococcus multilocularis tubulin alpha chain 0.0815 0.3503 0.6564
Echinococcus granulosus alpha tubulin 0.0815 0.3503 0.6564
Trypanosoma brucei beta tubulin 0.1164 0.5337 1
Brugia malayi tubulin alpha-2 chain 0.0815 0.3503 0.33
Echinococcus granulosus tubulin alpha chain 0.0815 0.3503 0.6564
Echinococcus granulosus tubulin alpha chain 0.0815 0.3503 0.6564
Trichomonas vaginalis tubulin epsilon chain, putative 0.0815 0.3503 0.613
Loa Loa (eye worm) tubulin beta-4 chain 0.1164 0.5337 0.5315
Schistosoma mansoni tubulin subunit beta 0.1164 0.5337 1
Brugia malayi Tubulin beta chain 0.0341 0.1016 0.0734
Trypanosoma brucei alpha tubulin 0.0815 0.3503 0.613
Giardia lamblia Gamma tubulin 0.0603 0.2392 0.3785
Trichomonas vaginalis tubulin alpha chain, putative 0.0341 0.1016 0.0881
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0474 0.171 0.2345
Plasmodium vivax tubulin gamma chain, putative 0.0603 0.2392 0.3785
Leishmania major beta tubulin 0.1164 0.5337 1
Plasmodium vivax tubulin alpha chain, putative 0.0815 0.3503 0.613
Plasmodium vivax tubulin epsilon chain, putative 0.0603 0.2392 0.3785
Wolbachia endosymbiont of Brugia malayi cell division protein FtsZ 0.0262 0.0598 0.5
Loa Loa (eye worm) hypothetical protein 0.019 0.0217 0.0171
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0341 0.1016 0.0881
Giardia lamblia Beta tubulin 0.1164 0.5337 1
Brugia malayi Tubulin alpha-2 chain 0.0815 0.3503 0.33
Trichomonas vaginalis tubulin epsilon chain, putative 0.1164 0.5337 1
Echinococcus granulosus tubulin delta chain 0.0262 0.0598 0.1121
Trypanosoma brucei beta tubulin 0.1164 0.5337 1
Leishmania major beta tubulin 0.1164 0.5337 1
Mycobacterium tuberculosis Cell division protein FtsZ 0.0262 0.0598 0.5
Trichomonas vaginalis tubulin alpha chain, putative 0.0341 0.1016 0.0881
Echinococcus granulosus tubulin alpha 3 chain 0.0815 0.3503 0.6564
Brugia malayi Tubulin beta chain 0.0262 0.0598 0.0303
Loa Loa (eye worm) TK/KIN16 protein kinase 0.2052 1 1
Leishmania major beta tubulin 0.1164 0.5337 1
Trichomonas vaginalis tubulin, putative 0.1164 0.5337 1
Schistosoma mansoni tubulin subunit epsilon 0.0603 0.2392 0.4482
Trypanosoma brucei epsilon tubulin 0.0603 0.2392 0.3785
Leishmania major alpha tubulin 0.0815 0.3503 0.613
Brugia malayi tubulin alpha chain - mouse 0.0815 0.3503 0.33
Leishmania major alpha tubulin 0.0815 0.3503 0.613
Leishmania major beta tubulin 0.1164 0.5337 1
Schistosoma mansoni tubulin subunit alpha 0.0815 0.3503 0.6564
Echinococcus multilocularis tubulin alpha chain 0.0815 0.3503 0.6564
Brugia malayi Tubulin alpha chain 0.0815 0.3503 0.33
Brugia malayi Tubulin alpha chain 0.0262 0.0598 0.0303
Schistosoma mansoni cell adhesion molecule 0.0157 0.0047 0.0088
Echinococcus multilocularis Tubulin beta 2C chain 0.1164 0.5337 1
Plasmodium falciparum alpha tubulin 2 0.0815 0.3503 0.613
Schistosoma mansoni peptidylglycine monooxygenase 0.0418 0.1419 0.2659
Trypanosoma brucei alpha tubulin 0.0815 0.3503 0.613
Trichomonas vaginalis tubulin epsilon chain, putative 0.0815 0.3503 0.613
Echinococcus granulosus tubulin beta 1 chain 0.1164 0.5337 1
Plasmodium vivax tubulin beta chain, putative 0.1164 0.5337 1
Leishmania major alpha tubulin 0.0815 0.3503 0.613
Loa Loa (eye worm) tubulin alpha chain 0.0815 0.3503 0.3473
Echinococcus multilocularis tubulin alpha chain 0.0815 0.3503 0.6564
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0815 0.3503 0.613
Loa Loa (eye worm) tubulin alpha 2 0.0553 0.2127 0.209
Loa Loa (eye worm) tubulin beta chain 0.1164 0.5337 0.5315
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0157 0.0047 0.0088
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0418 0.1419 0.115
Plasmodium falciparum tubulin beta chain 0.1164 0.5337 1
Plasmodium falciparum tubulin epsilon chain, putative 0.0603 0.2392 0.3785
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0553 0.2127 0.3226
Leishmania major alpha tubulin 0.0815 0.3503 0.613
Trichomonas vaginalis tubulin alpha chain, putative 0.1164 0.5337 1
Trichomonas vaginalis tubulin beta chain, putative 0.0815 0.3503 0.613
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0418 0.1419 0.115
Leishmania major beta tubulin 0.1164 0.5337 1
Leishmania major alpha tubulin 0.0815 0.3503 0.613
Trypanosoma brucei alpha tubulin, putative 0.0341 0.1016 0.0881
Loa Loa (eye worm) alpha-tubulin 0.0815 0.3503 0.3473
Loa Loa (eye worm) tubulin beta-1 chain 0.1164 0.5337 0.5315
Giardia lamblia Beta tubulin 0.1164 0.5337 1
Echinococcus granulosus Tubulin beta 2C chain 0.1164 0.5337 1
Trypanosoma cruzi alpha tubulin, putative 0.0815 0.3503 0.613
Schistosoma mansoni tubulin subunit alpha 0.0262 0.0598 0.1121
Echinococcus granulosus Tubulin alpha 1 chain 0.0815 0.3503 0.6564
Echinococcus granulosus Tubulin beta 2C chain 0.1164 0.5337 1
Toxoplasma gondii beta-1 tubulin, putative 0.1164 0.5337 1
Trypanosoma brucei alpha tubulin 0.0815 0.3503 0.613
Toxoplasma gondii tubulin/FtsZ family, GTPase domain-containing protein 0.0603 0.2392 0.3785
Echinococcus multilocularis tubulin alpha 1C chain 0.0815 0.3503 0.6564
Loa Loa (eye worm) tubulin alpha 2 0.0553 0.2127 0.209
Mycobacterium leprae cell division protein FtsZ 0.0262 0.0598 0.5
Echinococcus multilocularis Tubulin alpha 1 chain 0.0815 0.3503 0.6564
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0418 0.1419 0.2659
Trypanosoma brucei tubulin gamma chain 0.0603 0.2392 0.3785
Entamoeba histolytica tubulin alpha-1 chain 0.0815 0.3503 0.3774
Schistosoma mansoni tubulin subunit beta 0.0262 0.0598 0.1121
Brugia malayi beta-tubulin, identical 0.1164 0.5337 0.5191
Echinococcus granulosus tubulin subunit beta 0.1164 0.5337 1
Trypanosoma cruzi epsilon tubulin, putative 0.0603 0.2392 0.3785
Schistosoma mansoni dopamine-beta-monooxygenase 0.0792 0.3382 0.6338
Brugia malayi Cell division protein ftsZ 0.0262 0.0598 0.0303
Loa Loa (eye worm) tubulin alpha-2 chain 0.0815 0.3503 0.3473
Loa Loa (eye worm) tubulin beta-2A chain 0.1164 0.5337 0.5315
Echinococcus multilocularis beta tubulin 0.1164 0.5337 1
Toxoplasma gondii alpha-tubulin I, putative 0.0815 0.3503 0.613
Echinococcus granulosus Tubulin beta 2C chain 0.1164 0.5337 1
Onchocerca volvulus 0.1883 0.9114 0.9723
Loa Loa (eye worm) hypothetical protein 0.0418 0.1419 0.1379
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.0418 0.1419 0.2659
Schistosoma mansoni tubulin subunit delta 0.0262 0.0598 0.1121
Echinococcus multilocularis Tubulin beta 2C chain 0.1164 0.5337 1
Entamoeba histolytica tubulin family protein 0.1164 0.5337 1
Schistosoma mansoni tubulin subunit alpha 0.0815 0.3503 0.6564
Trypanosoma brucei beta tubulin 0.1164 0.5337 1
Schistosoma mansoni tubulin subunit beta 0.1164 0.5337 1
Echinococcus granulosus beta tubulin 0.1164 0.5337 1
Toxoplasma gondii beta-tubulin, putative 0.1164 0.5337 1
Leishmania major beta tubulin 0.1164 0.5337 1
Echinococcus multilocularis hypothetical protein 0.0815 0.3503 0.6564
Trichomonas vaginalis tubulin beta chain, putative 0.0341 0.1016 0.0881
Leishmania major beta tubulin 0.1164 0.5337 1
Schistosoma mansoni tubulin subunit alpha 0.0815 0.3503 0.6564
Trypanosoma cruzi tubulin gamma chain 0.0603 0.2392 0.3785
Loa Loa (eye worm) alpha-tubulin 0.0815 0.3503 0.3473
Echinococcus granulosus peroxisome assembly protein 26 0.0815 0.3503 0.6564
Plasmodium falciparum alpha tubulin 1 0.0815 0.3503 0.613
Echinococcus granulosus Tubulin alpha 1 chain 0.0815 0.3503 0.6564
Echinococcus granulosus Tubulin alpha 1 chain 0.0815 0.3503 0.6564
Echinococcus multilocularis tubulin epsilon chain 0.0603 0.2392 0.4482
Trypanosoma cruzi epsilon tubulin, putative 0.0603 0.2392 0.3785
Leishmania major beta tubulin 0.1164 0.5337 1
Echinococcus granulosus beta tubulin 0.1164 0.5337 1
Loa Loa (eye worm) hypothetical protein 0.0418 0.1419 0.1379
Trichomonas vaginalis tubulin beta chain, putative 0.0815 0.3503 0.613
Loa Loa (eye worm) alpha-tubulin isotype 2 0.0553 0.2127 0.209
Loa Loa (eye worm) tubulin alpha chain 0.0815 0.3503 0.3473
Trypanosoma brucei alpha tubulin 0.0815 0.3503 0.613
Leishmania major alpha tubulin 0.0815 0.3503 0.613
Echinococcus granulosus tubulin alpha 1C chain 0.0815 0.3503 0.6564
Onchocerca volvulus Tyrosine kinase homolog 0.1927 0.9345 1
Schistosoma mansoni alpha tubulin 0.0815 0.3503 0.6564
Trichomonas vaginalis tubulin gamma chain, putative 0.1164 0.5337 1
Leishmania major beta tubulin 0.1164 0.5337 1
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.0418 0.1419 0.2659
Echinococcus multilocularis tubulin delta chain 0.0262 0.0598 0.1121
Trichomonas vaginalis tubulin gamma chain, putative 0.0603 0.2392 0.3785
Trichomonas vaginalis tubulin beta chain, putative 0.0815 0.3503 0.613
Giardia lamblia Beta tubulin 0.1164 0.5337 1
Echinococcus multilocularis tubulin beta 1 chain 0.1164 0.5337 1
Echinococcus multilocularis tubulin alpha chain 0.0815 0.3503 0.6564
Leishmania major beta tubulin 0.1164 0.5337 1
Echinococcus multilocularis tubulin, beta 4A class IVa 0.1164 0.5337 1
Leishmania major beta tubulin 0.1164 0.5337 1
Echinococcus multilocularis beta tubulin 0.1164 0.5337 1
Brugia malayi Tubulin beta-1 chain 0.1164 0.5337 0.5191
Leishmania major beta tubulin 0.1164 0.5337 1
Schistosoma mansoni tubulin subunit beta 0.1164 0.5337 1
Leishmania major alpha tubulin 0.0815 0.3503 0.613
Trichomonas vaginalis tubulin epsilon chain, putative 0.1164 0.5337 1
Leishmania major epsilon tubulin, putative 0.0603 0.2392 0.3785
Loa Loa (eye worm) tubulin beta chain 0.0262 0.0598 0.0554
Trypanosoma brucei epsilon tubulin 0.0603 0.2392 0.3785
Echinococcus multilocularis Tubulin alpha 1 chain 0.0815 0.3503 0.6564
Trichomonas vaginalis tubulin alpha chain, putative 0.0603 0.2392 0.3785
Treponema pallidum cell division protein FtsZ 0.0262 0.0598 0.5
Echinococcus granulosus tubulin subunit TubB 0.0815 0.3503 0.6564
Echinococcus multilocularis Tubulin beta 2C chain 0.1164 0.5337 1
Brugia malayi alpha-tubulin 0.0815 0.3503 0.33
Loa Loa (eye worm) hypothetical protein 0.0553 0.2127 0.209
Echinococcus multilocularis Tubulin alpha 1 chain 0.0815 0.3503 0.6564
Plasmodium vivax tubulin alpha chain, putative 0.0815 0.3503 0.613
Mycobacterium ulcerans cell division protein FtsZ 0.0262 0.0598 0.5
Loa Loa (eye worm) hypothetical protein 0.019 0.0217 0.0171
Echinococcus multilocularis tubulin alpha chain 0.0815 0.3503 0.6564
Trichomonas vaginalis tubulin beta chain, putative 0.1164 0.5337 1
Echinococcus granulosus tubulin alpha chain 0.0815 0.3503 0.6564
Schistosoma mansoni tubulin subunit beta 0.1164 0.5337 1
Echinococcus multilocularis tubulin alpha 3 chain 0.0815 0.3503 0.6564
Echinococcus granulosus Tubulin beta 2C chain 0.1164 0.5337 1
Loa Loa (eye worm) tubulin alpha 2 0.0212 0.0333 0.0287
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.0212 0.0337 0.0034
Leishmania major alpha tubulin 0.0815 0.3503 0.613
Echinococcus multilocularis tubulin subunit beta 0.1164 0.5337 1
Echinococcus granulosus tubulin epsilon chain 0.0603 0.2392 0.4482
Trypanosoma brucei beta tubulin 0.1164 0.5337 1
Leishmania major beta tubulin 0.1164 0.5337 1
Giardia lamblia Alpha-tubulin 0.0815 0.3503 0.613
Trichomonas vaginalis tubulin gamma chain, putative 0.0603 0.2392 0.3785
Trypanosoma cruzi beta tubulin, putative 0.1164 0.5337 1
Brugia malayi Tubulin gamma chain 0.0603 0.2392 0.2153
Echinococcus granulosus tubulin alpha 3 chain 0.0815 0.3503 0.6564
Trichomonas vaginalis tubulin beta chain, putative 0.0815 0.3503 0.613
Echinococcus granulosus tubulin alpha 0.0603 0.2392 0.4482
Echinococcus multilocularis tubulin subunit TubB 0.0815 0.3503 0.6564
Loa Loa (eye worm) tubulin alpha-3 chain 0.0474 0.171 0.167
Echinococcus granulosus tubulin alpha chain 0.0815 0.3503 0.6564
Leishmania major beta tubulin 0.1164 0.5337 1
Loa Loa (eye worm) tubulin gamma chain 0.0603 0.2392 0.2356
Echinococcus multilocularis tubulin gamma 1 chain 0.0603 0.2392 0.4482
Entamoeba histolytica tubulin alpha chain, putative 0.0815 0.3503 0.3774
Echinococcus multilocularis tubulin alpha 1C chain 0.0815 0.3503 0.6564
Loa Loa (eye worm) hypothetical protein 0.0815 0.3503 0.3473
Echinococcus multilocularis peroxisome assembly protein 26 0.0815 0.3503 0.6564
Leishmania major alpha tubulin 0.0815 0.3503 0.613
Brugia malayi Tubulin alpha-2 chain 0.0815 0.3503 0.33

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 890 uM Inhibitory activity against interleukin-8 receptor using [125I]-IL8 ChEMBL. No reference
Ki (binding) = 890 uM Inhibitory activity against interleukin-8 receptor using [125I]-IL8 ChEMBL. No reference

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

No literature references available for this target.

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