Detailed information for compound 408253

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2997.14 | Formula: C132H191N30O46PS
  • H donors: 37 H acceptors: 46 LogP: -6.46 Rotable bonds: 114
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=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[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)CC(C)C)Cc1ccc(cc1)O)CCC(=O)O)CCC(=O)O)[C@H](CC)C)CCC(=O)O)CCC(=O)O)Cc1ccccc1)CC(=O)O)CO)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CNC(=O)[C@H]1CCCCN1C(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C(C)(C)C)CCCNC(=N)N)CO)Cc1nc[nH]c1)Cc1ccc(cc1)OP(=O)(O)O)CCC(=O)O
  • InChi: 1S/C132H191N30O46PS/c1-10-71(6)109(129(200)162-56-20-27-98(162)124(195)149-84(44-50-105(175)176)113(184)145-83(43-49-104(173)174)114(185)152-91(59-73-28-34-77(165)35-29-73)120(191)151-88(57-69(2)3)117(188)150-87(130(201)202)40-46-99(134)166)158-116(187)85(45-51-106(177)178)146-112(183)82(42-48-103(171)172)148-118(189)89(58-72-21-12-11-13-22-72)154-122(193)93(62-107(179)180)142-100(167)64-139-110(181)94(66-163)156-126(197)108(70(4)5)157-115(186)80(23-14-16-52-133)144-111(182)81(41-47-102(169)170)147-119(190)90(60-74-30-36-78(37-31-74)208-209(203,204)205)153-121(192)92(61-76-63-137-68-141-76)155-125(196)97-26-19-55-161(97)128(199)95(67-164)143-101(168)65-140-123(194)96-25-15-17-54-160(96)127(198)86(24-18-53-138-131(135)136)159-210(206,207)79-38-32-75(33-39-79)132(7,8)9/h11-13,21-22,28-39,63,68-71,80-98,108-109,159,163-165H,10,14-20,23-27,40-62,64-67,133H2,1-9H3,(H2,134,166)(H,137,141)(H,139,181)(H,140,194)(H,142,167)(H,143,168)(H,144,182)(H,145,184)(H,146,183)(H,147,190)(H,148,189)(H,149,195)(H,150,188)(H,151,191)(H,152,185)(H,153,192)(H,154,193)(H,155,196)(H,156,197)(H,157,186)(H,158,187)(H,169,170)(H,171,172)(H,173,174)(H,175,176)(H,177,178)(H,179,180)(H,201,202)(H4,135,136,138)(H2,203,204,205)/t71-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96+,97-,98-,108-,109-/m0/s1
  • InChiKey: RUWSMOQBPSRIJB-OZHMLDCXSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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

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) hypothetical protein 0.0052 0.008 0.008
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.1527 0.3896 1
Brugia malayi MH2 domain containing protein 0.0115 0.0243 0.0243
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0029 0.0021 0.0315
Onchocerca volvulus 0.0046 0.0064 0.9797
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.1527 0.3896 1
Echinococcus multilocularis snurportin 1 0.0274 0.0653 1
Echinococcus multilocularis survival motor neuron protein 1 0.0228 0.0535 0.82
Echinococcus multilocularis SAM and MBT domain containing protein 0.0046 0.0064 0.0981
Schistosoma mansoni aldehyde dehydrogenase 0.0054 0.0085 0.1264
Loa Loa (eye worm) latrophilin receptor protein 2 0.0029 0.0021 0.0021
Schistosoma mansoni hypothetical protein 0.0163 0.0368 0.5502
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0046 0.0064 0.9797
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0085 0.0164 0.2457
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0052 0.008 0.1233
Loa Loa (eye worm) hypothetical protein 0.0092 0.0184 0.0184
Echinococcus granulosus SAM and MBT domain containing protein 0.0046 0.0064 0.0981
Schistosoma mansoni hypothetical protein 0.0047 0.0065 0.0977
Brugia malayi RNA, U transporter 1 0.0073 0.0133 0.0133
Mycobacterium ulcerans aldehyde dehydrogenase 0.0054 0.0085 0.5
Brugia malayi mbt repeat family protein 0.0046 0.0064 0.0064
Echinococcus granulosus GPCR family 2 0.0029 0.0021 0.0315
Echinococcus granulosus histone acetyltransferase MYST2 0.0052 0.008 0.1233
Loa Loa (eye worm) hypothetical protein 0.0026 0.0011 0.0011
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase 0.3887 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0046 0.0064 0.0064
Loa Loa (eye worm) mbt repeat family protein 0.0046 0.0064 0.0064
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0085 0.0164 0.2517
Loa Loa (eye worm) hypothetical protein 0.0228 0.0535 0.0535
Schistosoma mansoni myelin transcription factor 1 myt1 0.0052 0.008 0.1204
Schistosoma mansoni hypothetical protein 0.0029 0.0021 0.0308
Loa Loa (eye worm) transcription factor SMAD2 0.0115 0.0243 0.0243
Brugia malayi mbt repeat family protein 0.0046 0.0064 0.0064
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0029 0.0021 0.0315
Loa Loa (eye worm) hypothetical protein 0.0029 0.0021 0.0021
Schistosoma mansoni hypothetical protein 0.0274 0.0653 0.976
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0085 0.0164 0.2457
Brugia malayi hypothetical protein 0.0228 0.0535 0.0535
Leishmania major malonyl-coa decarboxylase-like protein 0.1527 0.3896 1
Echinococcus multilocularis histone acetyltransferase MYST2 0.0052 0.008 0.1233
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.1527 0.3896 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0085 0.0164 0.2517
Brugia malayi latrophilin 2 splice variant baaae 0.0063 0.0108 0.0108
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0054 0.0085 0.5
Schistosoma mansoni sex comb on midleg homolog 0.0046 0.0064 0.0957
Loa Loa (eye worm) hypothetical protein 0.0063 0.0108 0.0108
Echinococcus multilocularis polycomb protein SCMH1 0.0046 0.0064 0.0981
Schistosoma mansoni hypothetical protein 0.0163 0.0368 0.5502
Schistosoma mansoni hypothetical protein 0.0063 0.0108 0.162
Echinococcus multilocularis importin subunit beta 1 0.0026 0.0011 0.0172
Loa Loa (eye worm) MBCTL1 0.0052 0.008 0.008
Schistosoma mansoni hypothetical protein 0.0029 0.0021 0.0308
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0085 0.0164 0.0164
Echinococcus multilocularis geminin 0.0163 0.0368 0.5637
Brugia malayi Calcitonin receptor-like protein seb-1 0.0092 0.0184 0.0184
Echinococcus granulosus snurportin 1 0.0274 0.0653 1
Schistosoma mansoni aldehyde dehydrogenase 0.0054 0.0085 0.1264
Echinococcus granulosus importin subunit beta 1 0.0026 0.0011 0.0172
Plasmodium vivax importin-beta 2, putative 0.0026 0.0011 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0092 0.0184 0.0184
Schistosoma mansoni hypothetical protein 0.0029 0.0021 0.0308
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0274 0.0653 0.0653
Schistosoma mansoni importin beta-1 0.0026 0.0011 0.0168
Echinococcus granulosus survival motor neuron protein 1 0.0228 0.0535 0.82
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0052 0.008 0.1233
Onchocerca volvulus 0.0047 0.0065 1
Plasmodium falciparum importin beta, putative 0.0026 0.0011 1
Toxoplasma gondii HEAT repeat-containing protein 0.0026 0.0011 0.133
Echinococcus granulosus polycomb protein SCMH1 0.0046 0.0064 0.0981
Loa Loa (eye worm) MH2 domain-containing protein 0.0115 0.0243 0.0243
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0029 0.0021 0.0315
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0092 0.0184 0.0184
Brugia malayi Importin beta-1 subunit 0.0026 0.0011 0.0011
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0085 0.0164 0.2517
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0181 0.0414 0.6345
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0029 0.0021 0.0315
Schistosoma mansoni hypothetical protein 0.0029 0.0021 0.0308
Echinococcus multilocularis GPCR, family 2 0.0029 0.0021 0.0315
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0085 0.0164 0.2517
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0054 0.0085 0.0217
Schistosoma mansoni survival motor neuron protein 0.0047 0.0065 0.0977
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0181 0.0414 0.6345
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0085 0.0164 0.2457
Mycobacterium ulcerans aldehyde dehydrogenase 0.0054 0.0085 0.5
Schistosoma mansoni hypothetical protein 0.028 0.0669 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0029 0.0021 0.0021
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0054 0.0085 0.1296
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0052 0.008 0.008
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0065 0.0065
Mycobacterium ulcerans aldehyde dehydrogenase 0.0054 0.0085 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.0054 0.0085 1
Echinococcus granulosus geminin 0.0163 0.0368 0.5637
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0085 0.0164 0.0164
Loa Loa (eye worm) hypothetical protein 0.3887 1 1
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0046 0.0064 0.0957
Schistosoma mansoni sex comb on midleg homolog 0.0046 0.0064 0.0957
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0054 0.0085 0.1296
Brugia malayi Latrophilin receptor protein 2 0.0029 0.0021 0.0021

Activities

Activity type Activity value Assay description Source Reference
Ki (functional) = 1.5 nM Inhibitory activity against human thrombin by amidolytic assay using chromogenic S-2238 substrate ChEMBL. 16202582
Ki (functional) = 1.5 nM Inhibitory activity against human thrombin by amidolytic assay using chromogenic S-2238 substrate ChEMBL. 16202582

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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