Detailed information for compound 938617

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1413.02 | Formula: C70H90ClN17O13
  • H donors: 16 H acceptors: 13 LogP: 1.68 Rotable bonds: 48
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[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[C@@H](C(=O)N)C)CCCN=C(N)N)Cc1ccccc1)CCCN=C(N)N)Cc1ccc(cc1)O)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc(cc1)Cl)NC(=O)C)Cc1ccccc1)Cc1ccccc1
  • InChi: 1S/C70H90ClN17O13/c1-41(59(72)92)79-67(100)58-23-14-34-88(58)68(101)51(22-13-33-78-70(75)76)82-63(96)53(35-43-15-6-3-7-16-43)83-60(93)50(21-12-32-77-69(73)74)81-62(95)56(39-47-26-30-49(91)31-27-47)86-66(99)57(40-89)87-65(98)55(37-45-19-10-5-11-20-45)85-64(97)54(36-44-17-8-4-9-18-44)84-61(94)52(80-42(2)90)38-46-24-28-48(71)29-25-46/h3-11,15-20,24-31,41,50-58,89,91H,12-14,21-23,32-40H2,1-2H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,95)(H,82,96)(H,83,93)(H,84,94)(H,85,97)(H,86,99)(H,87,98)(H4,73,74,77)(H4,75,76,78)/t41-,50-,51+,52-,53+,54-,55-,56+,57+,58+/m1/s1
  • InChiKey: LMQPOQMMIQHCIR-PRUBTJDZSA-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
Echinococcus granulosus survival motor neuron protein 1 0.0243 0.0581 0.0581
Brugia malayi dihydrofolate reductase family protein 0.0043 0.0062 0.0554
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0148 0.0334 0.0334
Brugia malayi Carboxylesterase family protein 0.0092 0.019 0.1689
Echinococcus granulosus heat shock protein 90 0.0032 0.0034 0.0033
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0059 0.0104 0.0103
Echinococcus granulosus mitogen activated protein kinase 0.0059 0.0104 0.0103
Loa Loa (eye worm) carboxylesterase 0.0092 0.019 0.1689
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.388 1 1
Trichomonas vaginalis endoplasmin, putative 0.0019 0.0002 0.0002
Giardia lamblia Heat shock protein HSP 90-alpha 0.0025 0.0017 0.0017
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0032 0.0034 0.0034
Schistosoma mansoni hypothetical protein 0.005 0.008 0.008
Leishmania major heat shock protein 83-1 0.0032 0.0034 0.0033
Echinococcus multilocularis heat shock protein 90 0.0025 0.0017 0.0017
Echinococcus granulosus acetylcholinesterase 0.0092 0.019 0.0189
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0043 0.0062 0.2206
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) 0.0025 0.0017 0.0743
Trichomonas vaginalis CMGC family protein kinase 0.0059 0.0104 0.0103
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.388 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.0113 0.5065
Trichomonas vaginalis CMGC family protein kinase 0.0059 0.0104 0.0103
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0148 0.0334 1
Toxoplasma gondii aldehyde dehydrogenase 0.0062 0.0113 0.3384
Trypanosoma brucei heat shock protein, putative 0.0032 0.0034 0.0033
Loa Loa (eye worm) acetylcholinesterase 1 0.0092 0.019 0.1689
Leishmania major heat shock protein 83-1 0.0032 0.0034 0.0033
Trichomonas vaginalis heat shock protein, putative 0.0025 0.0017 0.0017
Onchocerca volvulus 0.0452 0.1122 1
Trichomonas vaginalis heat shock protein, putative 0.0025 0.0017 0.0017
Loa Loa (eye worm) cytochrome P450 family protein 0.0045 0.0067 0.0595
Brugia malayi Endoplasmin precursor 0.0032 0.0034 0.0297
Trypanosoma cruzi heat shock protein 90, putative 0.0032 0.0034 0.0034
Loa Loa (eye worm) hypothetical protein 0.0243 0.0581 0.5183
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.388 1 1
Leishmania major heat shock protein 83-1 0.0032 0.0034 0.0033
Leishmania major heat shock protein 83-1 0.0032 0.0034 0.0033
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0059 0.0104 0.0104
Schistosoma mansoni heat shock protein 0.0032 0.0034 0.0033
Schistosoma mansoni dihydrofolate reductase 0.0043 0.0062 0.0062
Trichomonas vaginalis conserved hypothetical protein 0.005 0.0081 0.0081
Echinococcus granulosus geminin 0.0338 0.0827 0.0826
Echinococcus granulosus expressed protein 0.0033 0.0036 0.0036
Brugia malayi Probable ATP-dependent helicase DHX35 0.0038 0.0049 0.0435
Leishmania major heat shock protein 83-1 0.0032 0.0034 0.0033
Loa Loa (eye worm) hypothetical protein 0.0086 0.0174 0.1548
Trypanosoma brucei heat shock protein, putative 0.0032 0.0034 0.0033
Echinococcus multilocularis acetylcholinesterase 0.0092 0.019 0.0189
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.388 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0067 0.0067
Trypanosoma cruzi Heat shock protein 83, putative 0.0032 0.0034 0.0034
Trichomonas vaginalis heat shock protein, putative 0.0019 0.0002 0.0002
Entamoeba histolytica heat shock protein 90, putative 0.0032 0.0034 0.0033
Brugia malayi MAP kinase sur-1 0.0059 0.0104 0.0923
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.0025 0.0017 0.0017
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.388 1 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0059 0.0104 0.0103
Loa Loa (eye worm) hypothetical protein 0.0092 0.019 0.1689
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0148 0.0334 1
Schistosoma mansoni hypothetical protein 0.0338 0.0827 0.0826
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.388 1 1
Echinococcus multilocularis heat shock protein 0.0032 0.0034 0.0033
Trypanosoma brucei Heat shock protein 83, putative 0.0032 0.0034 0.0033
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0148 0.0334 1
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.0025 0.0017 1
Trypanosoma cruzi heat shock protein 85, putative 0.0032 0.0034 0.0034
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0105 0.0223 0.0223
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.005 0.0081 0.0081
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0105 0.0223 1
Loa Loa (eye worm) thymidylate synthase 0.0105 0.0223 0.199
Schistosoma mansoni heat shock protein 0.0032 0.0034 0.0033
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.388 1 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0062 0.0113 0.0113
Entamoeba histolytica DNA repair and recombination protein, putative 0.388 1 1
Giardia lamblia Rrm3p helicase 0.388 1 1
Trypanosoma cruzi heat shock protein 85, putative 0.0032 0.0034 0.0034
Toxoplasma gondii heat shock protein HSP90 0.0032 0.0034 0.0997
Echinococcus multilocularis carboxylesterase 5A 0.0092 0.019 0.0189
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0067 0.0067
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0062 0.0113 0.0113
Trypanosoma cruzi heat shock protein 85, putative 0.0032 0.0034 0.0034
Echinococcus multilocularis mitogen activated protein kinase 3 0.0059 0.0104 0.0103
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0067 0.0067
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0811 0.2051 0.2051
Trypanosoma brucei heat shock protein, putative 0.0032 0.0034 0.0033
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.0036 0.0036
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0067 0.0595
Plasmodium vivax heat shock protein 86, putative 0.0032 0.0034 0.0997
Giardia lamblia Heat shock protein HSP 90-alpha 0.0032 0.0034 0.0033
Leishmania major heat shock protein 83-1 0.0032 0.0034 0.0033
Leishmania major heat shock protein 83-1 0.0032 0.0034 0.0033
Leishmania major heat shock protein 83-1 0.0032 0.0034 0.0033
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0067 0.0067
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.005 0.008 0.0711
Leishmania major heat shock protein 83-1 0.0032 0.0034 0.0033
Trypanosoma brucei heat shock protein, putative 0.0032 0.0034 0.0033
Trichomonas vaginalis conserved hypothetical protein 0.388 1 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0062 0.0113 0.5065
Echinococcus multilocularis mitogen activated protein kinase 0.0059 0.0104 0.0103
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0059 0.0104 0.0104
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0059 0.0104 0.0923
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0032 0.0034 0.0034
Trichomonas vaginalis CMGC family protein kinase 0.0059 0.0104 0.0103
Trypanosoma brucei heat shock protein, putative 0.0032 0.0034 0.0033
Onchocerca volvulus 0.0105 0.0223 0.1377
Mycobacterium ulcerans thymidylate synthase 0.0105 0.0223 1
Toxoplasma gondii peptidylprolyl isomerase 0.0032 0.0034 0.1005
Mycobacterium tuberculosis Hypothetical protein 0.005 0.0081 0.3613
Echinococcus multilocularis survival motor neuron protein 1 0.0243 0.0581 0.0581
Trypanosoma brucei protein kinase, putative 0.0059 0.0104 0.0103
Loa Loa (eye worm) DEAH box polypeptide 35 0.0038 0.0049 0.0435
Schistosoma mansoni hypothetical protein 0.0338 0.0827 0.0826
Giardia lamblia Kinase, CMGC MAPK 0.0059 0.0104 0.0103
Echinococcus multilocularis Protein lozenge 0.0057 0.0098 0.0098
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.0113 0.5065
Brugia malayi Cytochrome P450 family protein 0.0045 0.0067 0.0595
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0059 0.0104 0.3098
Echinococcus granulosus heat shock protein 90 0.0025 0.0017 0.0017
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0032 0.0034 0.0034
Trypanosoma cruzi heat shock protein 90, putative 0.0025 0.0017 0.0017
Echinococcus multilocularis microtubule associated protein 2 0.071 0.179 0.179
Treponema pallidum heat shock protein 90 0.0025 0.0017 1
Mycobacterium ulcerans heat shock protein 90 0.0025 0.0017 0.0743
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0059 0.0104 0.0104
Echinococcus granulosus thymidylate synthase 0.0105 0.0223 0.0223
Schistosoma mansoni microtubule-associated protein tau 0.071 0.179 0.179
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0148 0.0334 0.0334
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.0113 0.0113
Echinococcus multilocularis expressed protein 0.0033 0.0036 0.0036
Brugia malayi heat shock protein 90 0.0032 0.0034 0.0297
Echinococcus granulosus endoplasmin 0.0025 0.0017 0.0017
Loa Loa (eye worm) hypothetical protein 0.0452 0.1122 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0092 0.019 0.0189
Plasmodium falciparum heat shock protein 90 0.0032 0.0034 0.0997
Loa Loa (eye worm) hypothetical protein 0.0092 0.019 0.1689
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0148 0.0334 0.0334
Echinococcus multilocularis heat shock protein 90 0.0032 0.0034 0.0033
Echinococcus granulosus mitogen activated protein kinase 3 0.0059 0.0104 0.0103
Leishmania major lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative 0.0025 0.0017 0.0017
Schistosoma mansoni eyes absent homolog 0.0086 0.0174 0.0174
Schistosoma mansoni endoplasmin 0.0032 0.0034 0.0033
Loa Loa (eye worm) runx1 0.0057 0.0098 0.0875
Echinococcus multilocularis endoplasmin 0.0025 0.0017 0.0017
Brugia malayi hypothetical protein 0.005 0.0081 0.0719
Leishmania major heat shock protein 83-1 0.0032 0.0034 0.0033
Trypanosoma brucei heat shock protein 90, putative 0.0032 0.0034 0.0033
Brugia malayi Carboxylesterase family protein 0.0092 0.019 0.1689
Brugia malayi Dihydrofolate reductase 0.0043 0.0062 0.0554
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0067 0.0067
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0067 0.0067
Loa Loa (eye worm) endoplasmin 0.0032 0.0034 0.0297
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0067 0.0067
Schistosoma mansoni lozenge 0.0057 0.0098 0.0098
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0043 0.0062 0.2786
Giardia lamblia Grp94/Hsp90 0.0025 0.0017 0.0017
Echinococcus granulosus dihydrofolate reductase 0.0043 0.0062 0.0062
Schistosoma mansoni survival motor neuron protein 0.005 0.008 0.008
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.388 1 1
Leishmania major heat shock protein 83-1 0.0032 0.0034 0.0033
Trichomonas vaginalis heat shock protein, putative 0.0032 0.0034 0.0033
Plasmodium vivax endoplasmin, putative 0.0032 0.0034 0.0997
Trypanosoma brucei heat shock protein, putative 0.0032 0.0034 0.0033
Plasmodium falciparum endoplasmin, putative 0.0019 0.0002 0.0048
Schistosoma mansoni hypothetical protein 0.388 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0059 0.0104 0.0103
Schistosoma mansoni serine/threonine protein kinase 0.0059 0.0104 0.0103
Leishmania major heat shock protein 83-1 0.0032 0.0034 0.0033
Schistosoma mansoni endoplasmin 0.0032 0.0034 0.0033
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0067 0.0595
Leishmania major heat shock protein 83-1 0.0032 0.0034 0.0033
Entamoeba histolytica hypothetical protein, conserved 0.388 1 1
Schistosoma mansoni rotamase 0.0033 0.0036 0.0036
Echinococcus granulosus microtubule associated protein 2 0.071 0.179 0.179
Echinococcus multilocularis acetylcholinesterase 0.0092 0.019 0.0189
Loa Loa (eye worm) heat shock protein 90 0.0032 0.0034 0.0297
Echinococcus multilocularis dihydrofolate reductase 0.0043 0.0062 0.0062
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative 0.0032 0.0034 0.0034
Chlamydia trachomatis dihydrofolate reductase 0.0043 0.0062 0.5
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative 0.0032 0.0034 0.0034
Toxoplasma gondii heat shock protein 90, putative 0.0032 0.0034 0.0997
Loa Loa (eye worm) hypothetical protein 0.0038 0.0049 0.0435
Echinococcus multilocularis thymidylate synthase 0.0105 0.0223 0.0223
Trichomonas vaginalis rotamase, putative 0.0032 0.0034 0.0034
Brugia malayi hypothetical protein 0.0452 0.1122 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0062 0.0113 0.0113
Brugia malayi thymidylate synthase 0.0105 0.0223 0.199
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0059 0.0104 0.0104
Trichomonas vaginalis heat shock protein, putative 0.0025 0.0017 0.0017
Trypanosoma cruzi heat shock protein 85, putative 0.0025 0.0017 0.0017
Echinococcus multilocularis geminin 0.0338 0.0827 0.0826
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0059 0.0104 0.0103
Trichomonas vaginalis rotamase, putative 0.0033 0.0036 0.0036
Leishmania major heat shock protein 83-1 0.0032 0.0034 0.0033
Echinococcus granulosus carboxylesterase 5A 0.0092 0.019 0.0189
Entamoeba histolytica heat shock protein 90, putative 0.0032 0.0034 0.0033
Brugia malayi Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 0.0033 0.0036 0.0317
Brugia malayi hypothetical protein 0.0243 0.0581 0.5183
Leishmania major heat shock protein 83-1 0.0032 0.0034 0.0033
Loa Loa (eye worm) hypothetical protein 0.0086 0.0174 0.1548
Trypanosoma brucei heat shock protein, putative 0.0032 0.0034 0.0033
Trypanosoma brucei heat shock protein 90, putative 0.0032 0.0034 0.0033
Leishmania major heat shock protein 83-1 0.0032 0.0034 0.0033
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0105 0.0223 1
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase 0.0033 0.0036 0.0317
Loa Loa (eye worm) dihydrofolate reductase 0.0043 0.0062 0.0554
Loa Loa (eye worm) hypothetical protein 0.0452 0.1122 1
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.0113 0.0113
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.0113 0.5065
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0043 0.0062 0.2786
Echinococcus granulosus acetylcholinesterase 0.0092 0.019 0.0189
Echinococcus granulosus heat shock protein 0.0032 0.0034 0.0033
Leishmania major heat shock protein 83-1 0.0032 0.0034 0.0033
Trypanosoma brucei heat shock protein, putative 0.0032 0.0034 0.0033
Brugia malayi hypothetical protein 0.0086 0.0174 0.1548

Activities

No activities found for this compound.

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

No literature references available for this target.

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