Detailed information for compound 33078

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 544.107 | Formula: C31H30ClN3O2S
  • H donors: 0 H acceptors: 2 LogP: 8.05 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCN(c1ccc(cc1)c1csc(n1)Cc1c(C)n(c2c1cc(OC)cc2)C(=O)c1ccc(cc1)Cl)CC
  • InChi: 1S/C31H30ClN3O2S/c1-5-34(6-2)24-13-9-21(10-14-24)28-19-38-30(33-28)18-26-20(3)35(29-16-15-25(37-4)17-27(26)29)31(36)22-7-11-23(32)12-8-22/h7-17,19H,5-6,18H2,1-4H3
  • InChiKey: IXBPETXCFVCUDT-UHFFFAOYSA-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
Brugia malayi Pre-SET motif family protein 0.0203 0.141 0.4438
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0308 0.2247 0.5
Schistosoma mansoni orotidine 5'-phosphate decarboxylase 0.0126 0.079 0.5235
Loa Loa (eye worm) hypothetical protein 0.0061 0.0261 0.0802
Brugia malayi orotate phosphoribosyltransferase family protein 0.0126 0.079 0.2478
Echinococcus granulosus geminin 0.0189 0.1296 1
Entamoeba histolytica hypothetical protein 0.004 0.0097 1
Brugia malayi Ets-domain containing protein 0.0071 0.0343 0.1063
Echinococcus granulosus single minded 2 0.004 0.0097 0.0752
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0185 0.1369
Trypanosoma cruzi orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.0126 0.079 0.5
Brugia malayi PAS domain containing protein 0.0054 0.0211 0.0645
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0308 0.2247 1
Brugia malayi hypoxia-induced factor 1 0.0168 0.1127 0.3542
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0203 0.141 0.4438
Schistosoma mansoni aryl hydrocarbon receptor 0.0054 0.0211 0.1355
Loa Loa (eye worm) orotate phosphoribosyltransferase 0.0126 0.079 0.2478
Brugia malayi Fli-1 protein 0.0215 0.1502 0.473
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0308 0.2247 1
Schistosoma mansoni ets-related 0.0215 0.1502 1
Schistosoma mansoni single-minded 0.0054 0.0211 0.1355
Entamoeba histolytica hypothetical protein 0.004 0.0097 1
Loa Loa (eye worm) hypothetical protein 0.0312 0.2283 0.7199
Brugia malayi hypothetical protein 0.004 0.0097 0.0285
Loa Loa (eye worm) camk/mapkapk/mnk protein kinase 0.0422 0.3168 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0185 0.118
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0308 0.2247 1
Brugia malayi Pre-SET motif family protein 0.0029 0.0009 0.0004
Schistosoma mansoni gabp alpha 0.0071 0.0343 0.224
Brugia malayi hypothetical protein 0.0182 0.124 0.3901
Trypanosoma brucei orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.0126 0.079 1
Brugia malayi Protein kinase domain containing protein 0.0422 0.3168 1
Trypanosoma cruzi orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.0126 0.079 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0185 0.1369
Schistosoma mansoni hypothetical protein 0.004 0.0097 0.0593
Echinococcus multilocularis transfer RNA-Lys 0.004 0.0097 0.069
Mycobacterium leprae Probable orotidine 5'-phosphate decarboxylase PyrF (OMP decarboxylase) (OMPDCase) (OMPdecase) 0.0126 0.079 0.5
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0308 0.2247 1
Echinococcus multilocularis GA binding protein alpha chain 0.0071 0.0343 0.2599
Trypanosoma cruzi orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.0126 0.079 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0185 0.118
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0009 0.0067
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0071 0.0343 0.1063
Entamoeba histolytica hypothetical protein 0.004 0.0097 1
Echinococcus granulosus uridine 5' monophosphate synthase 0.0126 0.079 0.6098
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0185 0.1426
Leishmania major orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative,OMPDCase-OPRTase, putative 0.0126 0.079 0.5
Trichomonas vaginalis set domain proteins, putative 0.0232 0.1636 0.5
Loa Loa (eye worm) hypoxia-induced factor 1 0.0168 0.1127 0.3542
Loa Loa (eye worm) fli-1 protein 0.0215 0.1502 0.473
Mycobacterium ulcerans orotidine 5'-phosphate decarboxylase 0.0126 0.079 0.3225
Schistosoma mansoni transcription factor LCR-F1 0.004 0.0097 0.0593
Loa Loa (eye worm) hypothetical protein 0.0029 0.0009 0.0004
Brugia malayi hypothetical protein 0.012 0.0737 0.2308
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.0185 0.0562
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0185 0.1426
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.0097 0.0688
Onchocerca volvulus 0.0232 0.1636 0.1813
Brugia malayi bHLH-PAS transcription factor 0.004 0.0097 0.0285
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0308 0.2247 1
Schistosoma mansoni hypothetical protein 0.0189 0.1296 0.8621
Toxoplasma gondii orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase 0.0126 0.079 1
Schistosoma mansoni hypothetical protein 0.0103 0.0603 0.3983
Schistosoma mansoni hypothetical protein 0.0189 0.1296 0.8621
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.0185 0.0562
Entamoeba histolytica hypothetical protein 0.004 0.0097 1
Echinococcus multilocularis uridine 5' monophosphate synthase 0.0126 0.079 0.6072
Onchocerca volvulus 0.1145 0.8984 1
Plasmodium vivax orotidine 5'-phosphate decarboxylase, putative 0.0126 0.079 0.3494
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0185 0.118
Echinococcus multilocularis geminin 0.0189 0.1296 1
Echinococcus granulosus GA binding protein alpha chain 0.0071 0.0343 0.2648
Brugia malayi Ets-domain containing protein 0.0071 0.0343 0.1063
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.0097 0.075
Loa Loa (eye worm) hypothetical protein 0.0182 0.124 0.3901
Chlamydia trachomatis oxoacyl-ACP synthase III 0.0308 0.2247 0.5
Onchocerca volvulus 0.004 0.0097 0.0099

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 23 % Percent inhibition at 10 microM concentration against human recombinant Prostaglandin G/H synthase 1 cloned and expressed in baculovirus ChEMBL. 11392547
Inhibition (binding) = 23 % Percent inhibition at 10 microM concentration against human recombinant Prostaglandin G/H synthase 1 cloned and expressed in baculovirus ChEMBL. 11392547
Inhibition (binding) = 36 % Percent inhibition at 100 nM concentration against human recombinant Prostaglandin G/H synthase 2 cloned and expressed in baculovirus (Sf9) ChEMBL. 11392547
Inhibition (binding) = 36 % Percent inhibition at 100 nM concentration against human recombinant Prostaglandin G/H synthase 2 cloned and expressed in baculovirus (Sf9) ChEMBL. 11392547

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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