Detailed information for compound 1021476

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1133.38 | Formula: C58H72N10O10S2
  • H donors: 12 H acceptors: 10 LogP: 2.51 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 3
  • SMILES: NCCCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H]2NCc3c(C2)cccc3)C(SSC[C@H](NC(=O)[C@@H](NC1=O)Cc1ccc(cc1)O)C(=O)N[C@H](C(=O)O)C(C)C)(C)C)Cc1c[nH]c2c1cccc2
  • InChi: 1S/C58H72N10O10S2/c1-33(2)48(57(77)78)67-55(75)47-32-79-80-58(3,4)49(68-51(71)43-28-36-16-8-9-17-37(36)30-61-43)56(76)65-45(26-34-14-6-5-7-15-34)52(72)64-46(29-38-31-60-41-19-11-10-18-40(38)41)54(74)62-42(20-12-13-25-59)50(70)63-44(53(73)66-47)27-35-21-23-39(69)24-22-35/h5-11,14-19,21-24,31,33,42-49,60-61,69H,12-13,20,25-30,32,59H2,1-4H3,(H,62,74)(H,63,70)(H,64,72)(H,65,76)(H,66,73)(H,67,75)(H,68,71)(H,77,78)/t42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
  • InChiKey: GHDRCRPYONKAQM-XJIZABAQSA-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 urotensin 2 receptor Starlite/ChEMBL References
Rattus norvegicus Urotensin II 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
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni peptide (allatostatin)-like receptor Urotensin II receptor   386 aa 316 aa 24.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae Probable lipase LipE 0.0036 0.0686 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.1206 0.1154
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.1206 0.2451
Loa Loa (eye worm) hypothetical protein 0.0028 0.0432 0.0354
Brugia malayi Pre-SET motif family protein 0.0033 0.0578 0.0488
Schistosoma mansoni ap endonuclease 0.0021 0.0191 0.0387
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.1206 0.1154
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0578 0.1175
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0021 0.0191 0.5
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0036 0.0686 0.0709
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0686 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0.0191 0.2776
Onchocerca volvulus 0.0259 0.8185 1
Mycobacterium tuberculosis Probable lipase LipD 0.0036 0.0686 0.0709
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.0686 1
Echinococcus multilocularis tar DNA binding protein 0.0133 0.3942 0.3906
Mycobacterium tuberculosis Probable lipase LipE 0.0036 0.0686 0.0709
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.1206 0.2451
Trichomonas vaginalis set domain proteins, putative 0.0259 0.8185 1
Schistosoma mansoni hypothetical protein 0.0021 0.0181 0.0368
Loa Loa (eye worm) hypothetical protein 0.005 0.1156 0.1085
Schistosoma mansoni tar DNA-binding protein 0.0133 0.3942 0.801
Loa Loa (eye worm) hypothetical protein 0.0036 0.0686 0.0611
Leishmania major hypothetical protein, conserved 0.0028 0.0432 0.6293
Loa Loa (eye worm) RNA binding protein 0.0133 0.3942 0.3893
Schistosoma mansoni zinc finger protein 0.002 0.0145 0.0295
Brugia malayi Bromodomain containing protein 0.0076 0.2024 0.1948
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0432 1
Brugia malayi Pip kinase protein 2 0.0162 0.4921 0.4872
Mycobacterium ulcerans beta-lactamase 0.0036 0.0686 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0862 0.0789
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0.0191 0.5
Onchocerca volvulus 0.0036 0.0686 0.0142
Loa Loa (eye worm) hypothetical protein 0.0162 0.4921 0.488
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0036 0.0686 0.0709
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.1206 0.1135
Loa Loa (eye worm) hypothetical protein 0.0036 0.0686 0.0611
Echinococcus granulosus histone lysine methyltransferase setb 0.005 0.1156 0.1103
Mycobacterium ulcerans lipase LipD 0.0036 0.0686 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.0686 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0059 0.0121
Brugia malayi Pre-SET motif family protein 0.0227 0.7128 0.7101
Schistosoma mansoni bromodomain containing protein 0.0064 0.1627 0.3306
Mycobacterium tuberculosis Conserved protein 0.0036 0.0686 0.0709
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.0191 0.0096
Echinococcus granulosus fetal alzheimer antigen falz 0.0023 0.0246 0.0187
Schistosoma mansoni tar DNA-binding protein 0.0133 0.3942 0.801
Schistosoma mansoni tar DNA-binding protein 0.0133 0.3942 0.801
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0686 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0686 0.0611
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.006 0.1505 0.1455
Brugia malayi follicle stimulating hormone receptor 0.0245 0.773 0.7708
Loa Loa (eye worm) beta-lactamase 0.0036 0.0686 0.0611
Leishmania major hypothetical protein, conserved 0.0036 0.0686 1
Echinococcus multilocularis muscleblind protein 0.0313 1 1
Echinococcus granulosus phosphatidylinositol 5 phosphate 4 kinase type 2 0.0162 0.4921 0.4891
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.0191 0.5
Echinococcus granulosus zinc finger protein 0.002 0.0145 0.0086
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.005 0.1156 0.235
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0031 0.0538 0.0481
Loa Loa (eye worm) hypothetical protein 0.0036 0.0686 0.0611
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.07 0.0644
Loa Loa (eye worm) hypothetical protein 0.0043 0.0927 0.0854
Brugia malayi TAR-binding protein 0.0133 0.3942 0.3884
Mycobacterium tuberculosis Conserved protein 0.0036 0.0686 0.0709
Mycobacterium tuberculosis Probable hydrolase 0.0036 0.0686 0.0709
Loa Loa (eye worm) hypothetical protein 0.0036 0.0686 0.0611
Brugia malayi PHD-finger family protein 0.0025 0.0326 0.0233
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0686 0.5
Echinococcus granulosus tar DNA binding protein 0.0133 0.3942 0.3906
Brugia malayi beta-lactamase family protein 0.0036 0.0686 0.0597
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.0191 0.0111
Toxoplasma gondii ABC1 family protein 0.0036 0.0686 1
Plasmodium vivax ataxin-2 like protein, putative 0.0028 0.0432 0.4868
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.005 0.1156 0.235
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.1206 0.1154
Plasmodium vivax SET domain protein, putative 0.0033 0.0578 0.782
Echinococcus multilocularis phosphatidylinositol 5 phosphate 4 kinase type 2 0.0162 0.4921 0.4891
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0.0191 0.2776
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.0191 0.0132
Brugia malayi beta-lactamase family protein 0.0036 0.0686 0.0597
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.0191 0.0132
Mycobacterium tuberculosis Probable esterase LipL 0.0036 0.0686 0.0709
Brugia malayi beta-lactamase 0.0036 0.0686 0.0597
Onchocerca volvulus 0.0036 0.0686 0.0142
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.006 0.1505 0.1455
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0245 0.773 0.7712
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type II 0.0162 0.4921 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0782 0.0708
Trypanosoma brucei PAB1-binding protein , putative 0.0028 0.0432 0.6293
Loa Loa (eye worm) hypothetical protein 0.0313 1 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0686 0.1394
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.0246 0.0499
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0.0191 0.5
Echinococcus multilocularis muscleblind protein 1 0.0313 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0686 1
Brugia malayi hypothetical protein 0.0028 0.0432 0.034
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0686 0.0597
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0133 0.3942 0.3893
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0021 0.0191 0.2776
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0686 0.063
Schistosoma mansoni ap endonuclease 0.0021 0.0191 0.0387
Echinococcus multilocularis zinc finger protein 0.002 0.0145 0.0086
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0686 0.1394
Brugia malayi RNA recognition motif domain containing protein 0.0133 0.3942 0.3884
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0686 0.063
Onchocerca volvulus 0.0036 0.0686 0.0142
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0686 0.062
Loa Loa (eye worm) hypothetical protein 0.0313 1 1
Schistosoma mansoni tar DNA-binding protein 0.0133 0.3942 0.801
Schistosoma mansoni tar DNA-binding protein 0.0133 0.3942 0.801
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.1206 0.1154
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0033 0.0578 0.0522
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0227 0.7128 0.7105
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0059 0.0121
Brugia malayi Bromodomain containing protein 0.0039 0.078 0.0691
Loa Loa (eye worm) pip kinase 2 0.0162 0.4921 0.488
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0686 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0229 0.7179 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0023 0.0246 0.0187
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.1206 0.1122
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0686 0.062
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0033 0.0578 0.782
Loa Loa (eye worm) hypothetical protein 0.0036 0.0686 0.0611
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.07 0.0644
Loa Loa (eye worm) TAR-binding protein 0.0133 0.3942 0.3893
Toxoplasma gondii LsmAD domain-containing protein 0.0028 0.0432 0.4868
Mycobacterium ulcerans hypothetical protein 0.0036 0.0686 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0033 0.0578 0.1175
Trichomonas vaginalis esterase, putative 0.0036 0.0686 0.062
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0.0191 0.2776
Onchocerca volvulus 0.0162 0.4921 0.5709
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0686 0.0611
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0686 0.062
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0036 0.0686 0.0709
Brugia malayi RNA binding protein 0.0133 0.3942 0.3884
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0686 0.062
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.0181 0.0101
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0686 0.062
Loa Loa (eye worm) hypothetical protein 0.0071 0.1879 0.1813
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0432 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.1206 0.2451
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0432 0.6293
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.005 0.1156 0.1103
Mycobacterium tuberculosis Conserved protein 0.0036 0.0686 0.0709
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type II 0.0162 0.4921 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0432 0.6293
Echinococcus granulosus muscleblind protein 0.0313 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 8.87 Agonist activity at UT2 receptor in Albino rat aorta assessed as induction of aortic contraction ChEMBL. 19432421
Ki (binding) = 8.58 Displacement of [125I]urotensin-2 from human UT2 receptor expressed in CHO-K1 cells by liquid scintillation counting ChEMBL. 19432421

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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