Detailed information for compound 262752

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 637.897 | Formula: C31H51N5O5S2
  • H donors: 3 H acceptors: 5 LogP: 2.71 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C([C@H](NC1CCNCC1)CCS(=O)(=O)C)N[C@@H]1CC2C(C1(CC2)CS(=O)(=O)N1CCN(CC1)c1ccccc1C)(C)C
  • InChi: 1S/C31H51N5O5S2/c1-23-7-5-6-8-27(23)35-16-18-36(19-17-35)43(40,41)22-31-13-9-24(30(31,2)3)21-28(31)34-29(37)26(12-20-42(4,38)39)33-25-10-14-32-15-11-25/h5-8,24-26,28,32-33H,9-22H2,1-4H3,(H,34,37)/t24?,26-,28-,31?/m0/s1
  • InChiKey: HMXQPALSYGFXPG-XUGYUHTKSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Plasmodium vivax DNA topoisomerase II, putative 0.0128 0.0107 0.5
Echinococcus multilocularis carbonic anhydrase 0.2782 0.4967 0.4913
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.2069 0.3661 0.9902
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.2782 0.4967 0.4952
Echinococcus granulosus carbonic anhydrase 0.2782 0.4967 0.4913
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0093 0.0043 0.5
Loa Loa (eye worm) hypothetical protein 0.2782 0.4967 0.4952
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.2782 0.4967 0.4913
Schistosoma mansoni carbonic anhydrase-related 0.2782 0.4967 0.4913
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.553 1 1
Schistosoma mansoni hypothetical protein 0.2782 0.4967 0.4913
Leishmania major carbonic anhydrase-like protein 0.553 1 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.2782 0.4967 0.4913
Schistosoma mansoni carbonic anhydrase-related 0.2782 0.4967 0.4913
Entamoeba histolytica carbonic anhydrase, putative 0.3224 0.5776 1
Giardia lamblia DNA topoisomerase II 0.0122 0.0097 0.5
Trypanosoma brucei carbonic anhydrase-like protein 0.553 1 1
Loa Loa (eye worm) hypothetical protein 0.2782 0.4967 0.4952
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0115 0.0084 0.0027
Loa Loa (eye worm) carbonic anhydrase 3 0.553 1 1
Toxoplasma gondii hypothetical protein 0.2782 0.4967 1
Plasmodium falciparum DNA topoisomerase 2 0.0128 0.0107 0.0131
Schistosoma mansoni carbonic anhydrase 0.2782 0.4967 0.4913
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.2078 0.3678 1
Schistosoma mansoni carbonic anhydrase 0.3224 0.5776 0.5731
Mycobacterium ulcerans carbonic anhydrase 0.3233 0.5793 1
Echinococcus multilocularis carbonic anhydrase II 0.553 1 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0115 0.0084 0.0027
Trichomonas vaginalis conserved hypothetical protein 0.3233 0.5793 1
Echinococcus granulosus carbonic anhydrase II 0.553 1 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.553 1 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.553 1 1
Chlamydia trachomatis DNA gyrase subunit B 0.0069 0 0.5
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.553 1 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.2782 0.4967 0.4913
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0115 0.0084 0.0027
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0093 0.0043 0.5
Loa Loa (eye worm) hypothetical protein 0.3431 0.6156 0.6145
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.2782 0.4967 0.4913
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0093 0.0043 0.5
Echinococcus multilocularis carbonic anhydrase 0.2782 0.4967 0.4913
Trichomonas vaginalis conserved hypothetical protein 0.3233 0.5793 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.553 1 1
Echinococcus multilocularis carbonic anhydrase 0.2782 0.4967 0.4913
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.2782 0.4967 0.4913
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.3224 0.5776 0.5
Trypanosoma cruzi DNA topoisomerase II, putative 0.0115 0.0084 0.0027
Leishmania major carbonic anhydrase family protein, putative 0.3224 0.5776 0.5752
Loa Loa (eye worm) TOPoisomerase family member 0.0128 0.0107 0.0077
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.553 1 1
Echinococcus granulosus carbonic anhydrase 0.2782 0.4967 0.4913
Leishmania major DNA topoisomerase ii 0.0115 0.0084 0.0027
Plasmodium falciparum carbonic anhydrase 0.2782 0.4967 1
Schistosoma mansoni carbonic anhydrase-related 0.2782 0.4967 0.4913
Echinococcus granulosus carbonic anhydrase 0.2782 0.4967 0.4913

Activities

Activity type Activity value Assay description Source Reference
AD50 (functional) 0 mg kg-1 In vivo dose of the compound given intraduodenally (id) that reduces by 50% the contractile response of the in situ rat uterus to exogenous OT; NA=Inactive at 1.0 ChEMBL. 8126695
AD50 (functional) = 0.021 mg kg-1 In vivo dose of the compound given intravenously (iv) that reduces by 50% the contractile response of the in situ rat uterus to exogenous OT ChEMBL. 8126695
IC50 (binding) = 1.3 nM Displacement of [3H]-OT from binding to oxytocin receptor of rat uterus ChEMBL. 8126695
IC50 (binding) = 130 nM Displacement of [3H]-AVP from binding to Vasopressin receptor V2 of rat kidney ChEMBL. 8126695
IC50 (binding) = 220 nM Displacement of [3H]-AVP from binding to arginine vasopressin 1a (V1a) column of rat liver ChEMBL. 8126695
S (ADMET) = 3 mg ml-1 Aqueous solubilities were determined by dissolving an crystalline hemisulfate and dichloride salts, respectively in water and adding acetate to pH 5.0, concentrations are expressed in free base equivalents ChEMBL. 8126695

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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