Detailed information for compound 1846836

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 816.004 | Formula: C42H61N11O6
  • H donors: 8 H acceptors: 6 LogP: 3.31 Rotable bonds: 27
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)N)CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](N(C(=O)/C=C/c1ccccc1)C(=O)C)CC1CCCCC1)Cc1ccc(cc1)NC(=N)N)C
  • InChi: 1S/C42H61N11O6/c1-26(2)23-33(38(57)50-32(37(43)56)15-10-22-48-41(44)45)51-39(58)34(24-30-16-19-31(20-17-30)49-42(46)47)52-40(59)35(25-29-13-8-5-9-14-29)53(27(3)54)36(55)21-18-28-11-6-4-7-12-28/h4,6-7,11-12,16-21,26,29,32-35H,5,8-10,13-15,22-25H2,1-3H3,(H2,43,56)(H,50,57)(H,51,58)(H,52,59)(H4,44,45,48)(H4,46,47,49)/b21-18+/t32-,33-,34-,35+/m0/s1
  • InChiKey: XGNKTDWIWCVPDY-KNJLWLCUSA-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) receptor 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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0415 0.0895
Echinococcus multilocularis thyroid hormone receptor alpha 0.0103 0.1159 0.1159
Schistosoma mansoni microtubule-associated protein tau 0.0521 0.6577 1
Mycobacterium tuberculosis Probable reductase 0.0087 0.0955 0.8837
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0415 0.0632
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0415 0.0415
Schistosoma mansoni hypothetical protein 0.0168 0.2002 0.3043
Schistosoma mansoni hypothetical protein 0.0027 0.0181 0.0275
Mycobacterium tuberculosis Probable oxidoreductase 0.0097 0.1081 1
Brugia malayi glutathione reductase 0.0038 0.0323 0.0695
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0087 0.0955 0.8837
Loa Loa (eye worm) RNA binding protein 0.0061 0.0623 0.0885
Loa Loa (eye worm) thioredoxin reductase 0.0038 0.0323 0.0203
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0097 0.1081 1
Brugia malayi latrophilin 2 splice variant baaae 0.0067 0.0703 0.1515
Brugia malayi Thioredoxin reductase 0.0038 0.0323 0.0695
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.136 0.2556
Brugia malayi hypothetical protein 0.0371 0.4639 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0038 0.0323 0.0323
Schistosoma mansoni hypothetical protein 0.0031 0.0233 0.0355
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0027 0.0181 0.0181
Trypanosoma cruzi trypanothione reductase, putative 0.0038 0.0323 1
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0095 0.106 0.106
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0097 0.1081 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0087 0.0955 0.8837
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0415 0.0632
Trichomonas vaginalis mercuric reductase, putative 0.0013 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0103 0.1159 0.1762
Echinococcus granulosus GPCR family 2 0.0031 0.0233 0.0355
Loa Loa (eye worm) hypothetical protein 0.0067 0.0703 0.1065
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0027 0.0181 0.0275
Plasmodium vivax thioredoxin reductase, putative 0.0038 0.0323 1
Schistosoma mansoni transcription factor LCR-F1 0.0027 0.0181 0.0275
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0415 0.0632
Entamoeba histolytica hypothetical protein 0.0027 0.0181 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0415 0.0632
Echinococcus multilocularis tumor protein p63 0.0327 0.4067 0.4067
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0095 0.106 0.1612
Leishmania major trypanothione reductase 0.0038 0.0323 1
Echinococcus multilocularis tar DNA binding protein 0.0061 0.0623 0.0623
Onchocerca volvulus 0.0048 0.0449 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0061 0.0623 0.1344
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.0233 0.0355
Schistosoma mansoni hypothetical protein 0.0031 0.0233 0.0355
Loa Loa (eye worm) hypothetical protein 0.0048 0.0449 0.049
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.0233 0.0233
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.136 0.2556
Schistosoma mansoni Protein orai-1 0.0371 0.4639 0.7054
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.0233 0.0355
Treponema pallidum NADH oxidase 0.0013 0 0.5
Brugia malayi hypothetical protein 0.0027 0.0181 0.0389
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0623 0.0948
Schistosoma mansoni hypothetical protein 0.0095 0.106 0.1612
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0061 0.0623 0.0885
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0415 0.0415
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.0233 0.0503
Echinococcus granulosus geminin 0.0168 0.2002 0.3043
Brugia malayi Latrophilin receptor protein 2 0.0031 0.0233 0.0503
Echinococcus granulosus tar DNA binding protein 0.0061 0.0623 0.0948
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0013 0 0.5
Echinococcus multilocularis calcium release activated calcium channel 0.0371 0.4639 0.4639
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.0233 0.0233
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0099 0.1107 0.2387
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0087 0.0955 0.8837
Schistosoma mansoni hypothetical protein 0.0031 0.0233 0.0355
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0013 0 0.5
Plasmodium falciparum thioredoxin reductase 0.0038 0.0323 1
Entamoeba histolytica hypothetical protein 0.0027 0.0181 0.5
Echinococcus granulosus thioredoxin glutathione reductase 0.0038 0.0323 0.0491
Loa Loa (eye worm) hypothetical protein 0.0371 0.4639 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0087 0.0955 0.8837
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0623 0.0948
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0623 0.0948
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0099 0.1107 0.1983
Echinococcus multilocularis GPCR, family 2 0.0031 0.0233 0.0233
Echinococcus granulosus calcium release activated calcium channel 0.0371 0.4639 0.7054
Echinococcus granulosus microtubule associated protein 2 0.0521 0.6577 1
Plasmodium falciparum glutathione reductase 0.0038 0.0323 1
Echinococcus multilocularis geminin 0.0168 0.2002 0.2002
Echinococcus granulosus tumor protein p63 0.0327 0.4067 0.6184
Loa Loa (eye worm) TAR-binding protein 0.0061 0.0623 0.0885
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0087 0.0955 0.8837
Brugia malayi TAR-binding protein 0.0061 0.0623 0.1344
Trypanosoma brucei trypanothione reductase 0.0038 0.0323 1
Toxoplasma gondii thioredoxin reductase 0.0038 0.0323 1
Echinococcus multilocularis microtubule associated protein 2 0.0521 0.6577 0.6577
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0038 0.0323 0.2985
Plasmodium vivax glutathione reductase, putative 0.0038 0.0323 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0415 0.0632
Schistosoma mansoni hypothetical protein 0.0067 0.0703 0.1069
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0097 0.1081 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0013 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0623 0.0948
Schistosoma mansoni Protein orai-1 0.0371 0.4639 0.7054
Schistosoma mansoni hypothetical protein 0.0031 0.0233 0.0355
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0013 0 0.5
Schistosoma mansoni hypothetical protein 0.0168 0.2002 0.3043
Loa Loa (eye worm) hypothetical protein 0.0099 0.1107 0.1983
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0013 0 0.5
Loa Loa (eye worm) glutathione reductase 0.0038 0.0323 0.0203
Brugia malayi RNA binding protein 0.0061 0.0623 0.1344
Brugia malayi Calcitonin receptor-like protein seb-1 0.0099 0.1107 0.2387
Trichomonas vaginalis glutathione reductase, putative 0.0013 0 0.5
Entamoeba histolytica hypothetical protein 0.0027 0.0181 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0013 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0103 0.1159 0.1762
Entamoeba histolytica hypothetical protein 0.0027 0.0181 0.5
Brugia malayi MH2 domain containing protein 0.0118 0.136 0.2931
Giardia lamblia NADH oxidase lateral transfer candidate 0.0013 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0623 0.0948
Schistosoma mansoni cellular tumor antigen P53 0.0048 0.0449 0.0683
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0415 0.0413

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.093 uM Antagonistic activity against tritiated agonist (SFFLRR-NH2, at 25 nM) binding to human platelet membranes measured by the GTPase assay ChEMBL. 8960546
IC50 (functional) = 8.73 uM Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50% ChEMBL. 8960546

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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