Detailed information for compound 1587767

Basic information

Technical information
  • TDR Targets ID: 1587767
  • Name: F037-0458
  • MW: 511.974 | Formula: C26H22ClNO6S
  • H donors: 0 H acceptors: 4 LogP: 4.19 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(c1ccc2c(c1)N(Cc1ccccc1Cl)C(=O)c1c(S2(=O)=O)cccc1)OCC1CCCO1
  • InChi: 1S/C26H22ClNO6S/c27-21-9-3-1-6-18(21)15-28-22-14-17(26(30)34-16-19-7-5-13-33-19)11-12-24(22)35(31,32)23-10-4-2-8-20(23)25(28)29/h1-4,6,8-12,14,19H,5,7,13,15-16H2
  • InChiKey: GYMYXCCHJRQJET-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • NCGC00127804-01

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
Schistosoma mansoni hypothetical protein 0.0036 0.0034 0.0029
Mycobacterium ulcerans hypothetical protein 0.0036 0.0034 0.0022
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0034 0.0016
Echinococcus granulosus carbonic anhydrase 0.0843 0.3947 0.3947
Onchocerca volvulus 0.0235 0.1002 1
Schistosoma mansoni carbonic anhydrase 0.1437 0.683 0.6829
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0034 0.0029
Echinococcus multilocularis carbonic anhydrase 0.0843 0.3947 0.3943
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0034 0.0034
Schistosoma mansoni carbonic anhydrase 0.0843 0.3947 0.3943
Loa Loa (eye worm) hypothetical protein 0.0036 0.0034 0.0029
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0056 0.0038
Mycobacterium ulcerans lipase LipD 0.0036 0.0034 0.0022
Onchocerca volvulus 0.0036 0.0034 0.0289
Schistosoma mansoni carbonic anhydrase-related 0.0843 0.3947 0.3943
Mycobacterium leprae PROBABLE TRANSFERASE 0.0067 0.0187 0.0225
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0056 0.0038
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.2091 1 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0034 0.0029
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0227 0.0963 0.2061
Brugia malayi follicle stimulating hormone receptor 0.023 0.0976 0.0972
Mycobacterium leprae Probable transmembrane transport protein 0.0234 0.0997 0.1417
Onchocerca volvulus Putative sulfate transporter 0.0203 0.0845 0.8424
Echinococcus granulosus dynactin 5 p25 0.007 0.02 0.02
Loa Loa (eye worm) hypothetical protein 0.0843 0.3947 0.3943
Entamoeba histolytica carbonic anhydrase, putative 0.1437 0.683 1
Entamoeba histolytica bacterial transferase hexapeptide family protein 0.004 0.0056 0.0032
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0843 0.3947 0.3943
Trypanosoma brucei carbonic anhydrase-like protein 0.2091 1 1
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.0234 0.0997 0.2135
Entamoeba histolytica ankyrin, putative 0.007 0.02 0.0244
Brugia malayi beta-lactamase 0.0036 0.0034 0.0029
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0843 0.3947 0.3943
Leishmania major carbonic anhydrase family protein, putative 0.1437 0.683 0.682
Loa Loa (eye worm) follicle stimulating hormone receptor 0.023 0.0976 0.0972
Echinococcus multilocularis carbonic anhydrase II 0.2091 1 1
Schistosoma mansoni carbonic anhydrase-related 0.0843 0.3947 0.3943
Brugia malayi hypothetical protein 0.0036 0.0034 0.0029
Brugia malayi beta-lactamase family protein 0.0036 0.0034 0.0029
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0034 0.0016
Echinococcus granulosus carbonic anhydrase 0.0843 0.3947 0.3947
Mycobacterium ulcerans carbonic anhydrase 0.1437 0.683 0.9547
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.0034 0.0022
Loa Loa (eye worm) hypothetical protein 0.0036 0.0034 0.0029
Echinococcus multilocularis geminin 0.0167 0.0673 0.0668
Brugia malayi Pre-SET motif family protein 0.0207 0.0863 0.0858
Loa Loa (eye worm) hypothetical protein 0.2017 0.964 0.964
Chlamydia trachomatis sulfate transporter 0.0032 0.0018 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.0034 0.0029
Entamoeba histolytica acetyltransferase, putative 0.007 0.02 0.0244
Toxoplasma gondii inorganic anion transporter, sulfate permease (SulP) family protein 0.0032 0.0018 0.0033
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.2091 1 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0034 0.0029
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0034 0.0034
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0034 0.0016
Loa Loa (eye worm) hypothetical protein 0.0843 0.3947 0.3943
Loa Loa (eye worm) hypothetical protein 0.0036 0.0034 0.0029
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0034 0.0029
Brugia malayi Putative carbonic anhydrase 5 precursor 0.2091 1 1
Echinococcus multilocularis carbonic anhydrase 0.0843 0.3947 0.3943
Onchocerca volvulus 0.0203 0.0845 0.8424
Echinococcus granulosus carbonic anhydrase II 0.2091 1 1
Mycobacterium ulcerans carbonic anhydrase 0.1504 0.7153 1
Onchocerca volvulus 0.0036 0.0034 0.0289
Brugia malayi beta-lactamase family protein 0.0036 0.0034 0.0029
Mycobacterium tuberculosis Possible siderophore-binding protein 0.004 0.0056 0.0048
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.2091 1 1
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0034 0.0029
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0899 0.4221 0.9284
Schistosoma mansoni hypothetical protein 0.0167 0.0673 0.0668
Trichomonas vaginalis conserved hypothetical protein 0.1504 0.7153 1
Echinococcus granulosus carbonic anhydrase 0.0843 0.3947 0.3947
Mycobacterium ulcerans beta-lactamase 0.0036 0.0034 0.0022
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.0966 0.4544 1
Plasmodium falciparum carbonic anhydrase 0.0843 0.3947 1
Mycobacterium ulcerans hypothetical protein 0.004 0.0056 0.0053
Toxoplasma gondii hypothetical protein 0.0843 0.3947 1
Trichomonas vaginalis maltose O-acetyltransferase, putative 0.0067 0.0187 0.0215
Loa Loa (eye worm) hypothetical protein 0.0036 0.0034 0.0029
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0773 0.3607 0.7922
Schistosoma mansoni hypothetical protein 0.0843 0.3947 0.3943
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0843 0.3947 0.3943
Trichomonas vaginalis conserved hypothetical protein 0.1504 0.7153 1
Plasmodium vivax sulfate transporter, putative 0.0032 0.0018 0.4487
Toxoplasma gondii ABC1 family protein 0.0036 0.0034 0.0073
Trichomonas vaginalis set domain proteins, putative 0.0235 0.1002 0.1359
Mycobacterium ulcerans transferase 0.0067 0.0187 0.0237
Loa Loa (eye worm) hypothetical protein 0.0036 0.0034 0.0029
Leishmania major carbonic anhydrase-like protein 0.2091 1 1
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.007 0.02 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.2091 1 1
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.0034 0.0022
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0207 0.0863 0.0858
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0034 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.2091 1 1
Echinococcus multilocularis carbonic anhydrase 0.0843 0.3947 0.3943
Onchocerca volvulus 0.0036 0.0034 0.0289
Echinococcus granulosus geminin 0.0167 0.0673 0.0673
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0005 0.0005
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0034 0.0029
Trichomonas vaginalis conserved hypothetical protein 0.0067 0.0187 0.0215
Loa Loa (eye worm) carbonic anhydrase 3 0.2091 1 1
Onchocerca volvulus 0.0067 0.0187 0.1825
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0843 0.3947 0.3943
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0843 0.3947 0.3943
Wolbachia endosymbiont of Brugia malayi 2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase 0.007 0.02 1
Leishmania major hypothetical protein, conserved 0.004 0.0056 0.0022
Trypanosoma brucei hypothetical protein, conserved 0.004 0.0056 0.0038
Schistosoma mansoni hypothetical protein 0.0167 0.0673 0.0668
Schistosoma mansoni carbonic anhydrase-related 0.0843 0.3947 0.3943
Mycobacterium tuberculosis Probable serine acetyltransferase CysE (sat) 0.007 0.02 0.0368
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.1437 0.683 1
Loa Loa (eye worm) beta-lactamase 0.0036 0.0034 0.0029
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0843 0.3947 0.3943
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0034 0.0029

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

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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