Detailed information for compound 1144811

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1395.6 | Formula: C66H86N14O16S2
  • H donors: 17 H acceptors: 16 LogP: -3.35 Rotable bonds: 33
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC1=O)Cc1ccc2c(c1)cccc2)C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)CNC(=O)[C@@H](N)C)C)CC(=O)O)Cc1c[nH]c2c1cccc2
  • InChi: 1S/C66H86N14O16S2/c1-34(2)54(66(95)96)80-64(93)51-33-98-97-32-50(77-62(91)49(29-53(83)84)73-57(86)36(4)71-65(94)55(37(5)81)79-52(82)31-70-56(85)35(3)68)63(92)75-46(26-38-15-7-6-8-16-38)59(88)76-48(28-42-30-69-44-20-12-11-19-43(42)44)61(90)72-45(21-13-14-24-67)58(87)74-47(60(89)78-51)27-39-22-23-40-17-9-10-18-41(40)25-39/h6-12,15-20,22-23,25,30,34-37,45-51,54-55,69,81H,13-14,21,24,26-29,31-33,67-68H2,1-5H3,(H,70,85)(H,71,94)(H,72,90)(H,73,86)(H,74,87)(H,75,92)(H,76,88)(H,77,91)(H,78,89)(H,79,82)(H,80,93)(H,83,84)(H,95,96)/t35-,36-,37+,45-,46-,47-,48-,49-,50-,51-,54-,55-/m0/s1
  • InChiKey: CAFCHMQAPSIABR-AZHSJFBFSA-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
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
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0067 0.7855 1
Echinococcus granulosus zinc finger protein 0.0023 0.2231 0.2597
Onchocerca volvulus 0.0031 0.3283 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0169 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.0019 0.1736 0.1946
Schistosoma mansoni zinc finger protein 0.0017 0.1402 0.1677
Loa Loa (eye worm) hypothetical protein 0.0044 0.4968 0.5373
Loa Loa (eye worm) bromodomain containing protein 0.0019 0.1734 0.1813
Schistosoma mansoni hypothetical protein 0.0023 0.215 0.2572
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0019 0.1736 0.2077
Echinococcus granulosus fetal alzheimer antigen falz 0.0026 0.2647 0.3145
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0019 0.1736 0.1946
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0169 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0066 0.7796 0.9329
Schistosoma mansoni bromodomain containing protein 0.0071 0.8357 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.5669 0.7123
Schistosoma mansoni cpg binding protein 0.0031 0.3283 0.3928
Trichomonas vaginalis helicase, putative 0.0007 0.0169 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0169 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0169 0.5
Loa Loa (eye worm) CXXC zinc finger family protein 0.0031 0.3283 0.3519
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.5669 0.6784
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0169 0.5
Echinococcus granulosus methyl CpG binding domain protein 2 0.0019 0.1648 0.183
Schistosoma mansoni bromodomain containing protein 0.0006 0.0086 0.0103
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.5669 0.7123
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0503 0.0323
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0026 0.2647 0.3167
Brugia malayi Bromodomain containing protein 0.0042 0.4626 0.4187
Brugia malayi PHD-finger family protein 0.0029 0.2979 0.2406
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.5669 0.5316
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0257 0.0308
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0169 0.5
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0019 0.1648 0.183
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0169 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.5669 0.7123
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0026 0.2647 0.3145
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0169 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0039 0.4294 0.5313
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0039 0.4294 0.5313
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0169 0.5
Echinococcus multilocularis cpg binding protein 0.0035 0.378 0.4637
Schistosoma mansoni methyl-cpg binding protein mbd 0.0019 0.1648 0.1972
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0169 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0.1736 0.1816
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.5669 0.7123
Schistosoma mansoni hypothetical protein 0.0017 0.1402 0.1677
Loa Loa (eye worm) hypothetical protein 0.0048 0.5465 0.5921
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0019 0.1736 0.2077
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0169 0.5
Trypanosoma cruzi ISWI complex protein 0.0017 0.1402 0.5
Loa Loa (eye worm) hypothetical protein 0.0042 0.4636 0.5008
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.5669 0.6784
Echinococcus granulosus cpg binding protein 0.0035 0.378 0.4637
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0067 0.7855 1
Schistosoma mansoni cpg binding protein 0.0035 0.378 0.4523
Loa Loa (eye worm) PHD-finger family protein 0.0023 0.215 0.2271
Schistosoma mansoni zinc finger protein 0.0023 0.2231 0.2669
Trypanosoma brucei ISWI complex protein 0.0017 0.1402 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0169 0.5
Schistosoma mansoni methyl-cpg binding protein mbd 0.0019 0.1648 0.1972
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0169 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 0.5669 0.6145
Brugia malayi CXXC zinc finger family protein 0.0031 0.3283 0.2735
Loa Loa (eye worm) histone methyltransferase 0.001 0.0503 0.0458
Plasmodium falciparum zinc finger protein, putative 0.0006 0 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0169 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.5669 0.6784
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0169 0.5
Leishmania major hypothetical protein, conserved 0.0017 0.1402 0.5
Entamoeba histolytica hypothetical protein 0.0006 0 0.5
Schistosoma mansoni cpg binding protein 0.0035 0.378 0.4523
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0169 0.5
Echinococcus multilocularis zinc finger protein 0.0023 0.2231 0.2597
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0503 0.0323
Toxoplasma gondii histone lysine methyltransferase SET1 0.0062 0.7216 0.5
Trypanosoma cruzi ISWI complex protein 0.0017 0.1402 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0169 0.5
Loa Loa (eye worm) hypothetical protein 0.0077 0.9171 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.34 nM Agonist activity at rat urotensin 2 receptor expressed in CHO cells assessed as calcium mobilization by FLIPR ChEMBL. 20043680
Ki (binding) = 0.02 nM Displacement of [125I]U2 from rat urotensin 2 receptor expressed in CHO cells ChEMBL. 20043680

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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