Detailed information for compound 401381

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2110.28 | Formula: C97H140N22O31
  • H donors: 26 H acceptors: 31 LogP: -7.82 Rotable bonds: 86
    Rule of 5 violations (Lipinski): 4
  • SMILES: CC[C@H]([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)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CCCCCNC(=O)CNCC(=O)NCC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N)CCCN=C(N)N)CC(=O)O)Cc1ccccc1)CCC(=O)O)CCC(=O)O)C
  • InChi: 1S/C97H140N22O31/c1-5-54(4)83(95(148)119-43-17-24-71(119)93(146)112-63(33-38-80(131)132)85(138)109-62(32-37-79(129)130)86(139)115-68(47-57-26-28-58(120)29-27-57)90(143)114-66(44-53(2)3)88(141)113-65(96(149)150)30-35-73(99)122)117-87(140)64(34-39-81(133)134)110-84(137)61(31-36-78(127)128)111-89(142)67(46-56-20-11-7-12-21-56)116-91(144)69(48-82(135)136)107-77(126)52-106-74(123)25-13-8-14-40-103-75(124)50-102-51-76(125)105-49-72(121)60(22-15-41-104-97(100)101)108-92(145)70-23-16-42-118(70)94(147)59(98)45-55-18-9-6-10-19-55/h6-7,9-12,18-21,26-29,53-54,59-71,83,102,120H,5,8,13-17,22-25,30-52,98H2,1-4H3,(H2,99,122)(H,103,124)(H,105,125)(H,106,123)(H,107,126)(H,108,145)(H,109,138)(H,110,137)(H,111,142)(H,112,146)(H,113,141)(H,114,143)(H,115,139)(H,116,144)(H,117,140)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,149,150)(H4,100,101,104)/t54-,59-,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,83+/m1/s1
  • InChiKey: HFLVYBXAJPEXFH-XRHQJFEISA-N  


Substructure search Similarity search

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 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
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0102 0.0345 0.0345
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0085 0.0262 0.4601
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0085 0.0262 0.4601
Entamoeba histolytica protein kinase rad3, putative 0.0085 0.0262 0.4601
Echinococcus granulosus uridine 5' monophosphate synthase 0.0095 0.0313 0.0313
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.057 1
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.004 0.005 0.0141
Onchocerca volvulus 0.0051 0.0106 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0085 0.0262 0.4601
Trypanosoma brucei cAMP phosphodiesterase A, putative 0.0102 0.0345 0.3777
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.057 1
Mycobacterium leprae Probable orotidine 5'-phosphate decarboxylase PyrF (OMP decarboxylase) (OMPDCase) (OMPdecase) 0.0095 0.0313 1
Echinococcus multilocularis uridine 5' monophosphate synthase 0.0095 0.0313 0.0313
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.015 0.057 0.1673
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.057 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.015 0.057 0.1673
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.015 0.057 1
Toxoplasma gondii FATC domain-containing protein 0.0085 0.0262 0.4601
Trichomonas vaginalis PIKK family atypical protein kinase 0.0085 0.0262 0.4601
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.015 0.057 0.1609
Trichomonas vaginalis PIKK family atypical protein kinase 0.0094 0.0308 0.5399
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.004 0.005 0.0147
Loa Loa (eye worm) phosphatidylinositol 3 0.015 0.057 1
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0102 0.0345 0.0345
Trichomonas vaginalis conserved hypothetical protein 0.0056 0.0127 0.2219
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.004 0.005 0.0147
Leishmania major hypothetical protein, conserved 0.0783 0.3545 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0085 0.0262 0.4601
Loa Loa (eye worm) hypothetical protein 0.0051 0.0106 0.1859
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.057 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.057 1
Leishmania major phosphatidylinositol 3-related kinase, putative 0.015 0.057 0.1609
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.015 0.057 0.057
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.057 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.057 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.004 0.005 0.0878
Mycobacterium tuberculosis Probable orotidine 5'-phosphate decarboxylase PyrF (OMP decarboxylase) (ompdecase) 0.0042 0.0062 1
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0051 0.0106 0.1859
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.015 0.057 0.1609
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.057 1
Trypanosoma cruzi orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.0095 0.0313 0.0917
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.057 1
Echinococcus multilocularis L aminoadipate semialdehyde 0.0051 0.0106 0.0106
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0085 0.0262 0.2872
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.0102 0.0345 0.605
Loa Loa (eye worm) hypothetical protein 0.0094 0.0308 0.5399
Trichomonas vaginalis PIKK family atypical protein kinase 0.0085 0.0262 0.4601
Leishmania major cAMP phosphodiesterase A, putative;with=GeneDB:LinJ18_V3.1100 0.0102 0.0345 0.0973
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.057 1
Toxoplasma gondii target of rapamycin (TOR), putative 0.015 0.057 1
Trypanosoma brucei orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.0095 0.0313 0.3424
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.057 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative 0.0102 0.0345 0.605
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0102 0.0345 0.1012
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0085 0.0262 0.077
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.0085 0.0262 0.4601
Trichomonas vaginalis conserved hypothetical protein 0.0066 0.0172 0.3017
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.057 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.057 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.057 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.015 0.057 1
Leishmania major orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative,OMPDCase-OPRTase, putative 0.0095 0.0313 0.0882
Schistosoma mansoni orotidine 5'-phosphate decarboxylase 0.0095 0.0313 0.5484
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.057 1
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.015 0.057 1
Plasmodium vivax orotidine 5'-phosphate decarboxylase, putative 0.0095 0.0313 0.9064
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.015 0.057 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0085 0.0262 0.077
Echinococcus granulosus PIK kinase FAT and Armadillo domain containing protein 0.0066 0.0172 0.0172
Trypanosoma cruzi orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.0095 0.0313 0.0917
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.015 0.057 0.057
Trichomonas vaginalis PIKK family atypical protein kinase 0.0085 0.0262 0.4601
Brugia malayi orotate phosphoribosyltransferase family protein 0.0095 0.0313 0.5484
Loa Loa (eye worm) phosphatidylinositol 3 0.015 0.057 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.057 1
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0085 0.0262 0.0262
Plasmodium falciparum orotate phosphoribosyltransferase 0.0042 0.0062 0.1977
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.015 0.057 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0127 0.2219
Schistosoma mansoni fkbp-rapamycin associated protein 0.0085 0.0262 0.4601
Trichomonas vaginalis PIKK family atypical protein kinase 0.0085 0.0262 0.4601
Trypanosoma cruzi target of rapamycin kinase 3 0.015 0.057 0.1673
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.004 0.005 0.005
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0094 0.0308 0.5399
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.057 1
Trypanosoma cruzi orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.0095 0.0313 0.0917
Mycobacterium tuberculosis Probable orotate phosphoribosyltransferase PyrE (OPRT) (oprtase) 0.0042 0.0062 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.057 1
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0085 0.0262 0.0262
Echinococcus multilocularis PIK kinase, FAT and Armadillo domain containing protein 0.0066 0.0172 0.0172
Trichomonas vaginalis PIKK family atypical protein kinase 0.0085 0.0262 0.4601
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.2157 1 1
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0102 0.0345 0.1012
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.015 0.057 0.057
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.057 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.015 0.057 0.1673
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.015 0.057 0.6243
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.057 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0056 0.0127 0.2219
Mycobacterium ulcerans orotidine 5'-phosphate decarboxylase 0.0095 0.0313 1
Schistosoma mansoni hypothetical protein 0.0066 0.0172 0.3017
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0102 0.0345 0.0345
Giardia lamblia GTOR 0.015 0.057 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.057 1
Trypanosoma cruzi cAMP-specific phosphodiesterase, putative 0.0223 0.0913 0.2679
Toxoplasma gondii orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase 0.0095 0.0313 0.5484
Trypanosoma brucei target of rapamycin kinase 3, putative 0.015 0.057 0.6243
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.015 0.057 0.6243
Entamoeba histolytica hypothetical protein 0.0085 0.0262 0.4601
Plasmodium vivax orotate phosphoribosyltransferase, putative 0.0042 0.0062 0.1792
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.015 0.057 0.6243
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0094 0.0308 0.3371
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.015 0.057 1
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.004 0.005 0.0878
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0102 0.0345 0.605
Trichomonas vaginalis conserved hypothetical protein 0.0094 0.0308 0.5399
Echinococcus multilocularis serine protein kinase ATM 0.0085 0.0262 0.0262
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.057 1
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0102 0.0345 0.0345
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.004 0.005 0.0878
Echinococcus granulosus serine protein kinase ATM 0.0085 0.0262 0.0262
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.057 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.0172 0.3017
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.057 1
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0102 0.0345 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.057 1
Wolbachia endosymbiont of Brugia malayi orotidine-5'-phosphate decarboxylase 0.0053 0.0115 1
Trypanosoma cruzi hypothetical protein, conserved 0.0755 0.3409 1
Echinococcus granulosus L aminoadipate semialdehyde 0.0051 0.0106 0.0106
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.015 0.057 0.1673
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0051 0.0106 0.1859
Leishmania major cAMP-specific phosphodiesterase, putative 0.0223 0.0913 0.2577
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.004 0.005 0.0548
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.004 0.005 0.0878
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.057 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.057 1
Leishmania major phosphatidylinositol 3-kinase, putative 0.015 0.057 0.1609
Mycobacterium leprae PROBABLE OROTATE PHOSPHORIBOSYLTRANSFERASE PYRE (OPRT) (OPRTASE) 0.0042 0.0062 0.1977
Trichomonas vaginalis PIKK family atypical protein kinase 0.0085 0.0262 0.4601
Trichomonas vaginalis PIKK family atypical protein kinase 0.0085 0.0262 0.4601
Loa Loa (eye worm) PDE1B protein 0.0102 0.0345 0.605
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0102 0.0345 0.605
Brugia malayi FAT domain containing protein 0.0066 0.0172 0.3017
Trypanosoma brucei cAMP-specific phosphodiesterase, putative 0.0223 0.0913 1
Toxoplasma gondii orotate phosphoribosyltransferase 0.0042 0.0062 0.1084
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.015 0.057 0.057
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.015 0.057 0.6243
Loa Loa (eye worm) hypothetical protein 0.0085 0.0262 0.4601
Loa Loa (eye worm) orotate phosphoribosyltransferase 0.0095 0.0313 0.5484
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.057 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0056 0.0127 0.0371
Plasmodium falciparum orotidine 5'-phosphate decarboxylase 0.0095 0.0313 1
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.015 0.057 0.1609
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.004 0.005 0.005
Trichomonas vaginalis PIKK family atypical protein kinase 0.015 0.057 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.0000000073 M Inhibitory constant against thrombin ChEMBL. 10447955
Ki (binding) = 0.0000000073 M Inhibitory constant against thrombin ChEMBL. 10447955

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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