Detailed information for compound 39399

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 511.032 | Formula: C27H27ClN2O4S
  • H donors: 2 H acceptors: 5 LogP: 5.18 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CC/C=C/c1cc(Cc2cccnc2)cc2c1CCC(C2)NS(=O)(=O)c1ccc(cc1)Cl
  • InChi: 1S/C27H27ClN2O4S/c28-23-7-10-25(11-8-23)35(33,34)30-24-9-12-26-21(5-1-2-6-27(31)32)15-20(16-22(26)17-24)14-19-4-3-13-29-18-19/h1,3-5,7-8,10-11,13,15-16,18,24,30H,2,6,9,12,14,17H2,(H,31,32)/b5-1+
  • InChiKey: QLHRWZWPJKVRRO-ORCRQEGFSA-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 thromboxane A synthase 1 (platelet) 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
Trypanosoma brucei cytochrome P450, putative thromboxane A synthase 1 (platelet) 534 aa 498 aa 21.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.0078 0.2372 0.2166
Schistosoma mansoni hypothetical protein 0.0093 0.2871 0.2851
Plasmodium falciparum ribonucleoside-diphosphate reductase large subunit, putative 0.0303 1 1
Echinococcus multilocularis replication protein A 70 kDa DNA binding 0.0034 0.0863 0.0837
Brugia malayi Latrophilin receptor protein 2 0.0093 0.2871 0.2851
Schistosoma mansoni ribonucleoside-diphosphate reductase alpha subunit 0.0303 1 1
Loa Loa (eye worm) hypothetical protein 0.0201 0.6539 0.6529
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0264 0.8689 0.8654
Entamoeba histolytica hypothetical protein 0.0035 0.0896 1
Schistosoma mansoni replication factor A 1 rfa1 0.0034 0.0863 0.0837
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0264 0.8689 0.8654
Mycobacterium ulcerans ribonucleotide-diphosphate reductase subunit alpha 0.0255 0.8387 0.9589
Echinococcus multilocularis protein dispatched 1 0.0109 0.3407 0.3388
Toxoplasma gondii ribonucleoside-diphosphate reductase large chain 0.0303 1 1
Echinococcus granulosus kelch ECH associated protein 1 0.0092 0.2822 0.2801
Echinococcus granulosus Niemann Pick C1 protein 0.0109 0.3407 0.3388
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit alpha 0.0303 1 1
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.0034 0.0863 0.0739
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0093 0.2871 0.2851
Echinococcus multilocularis Kelch repeat type 1 0.0092 0.283 0.281
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0093 0.2871 0.2851
Trichomonas vaginalis conserved hypothetical protein 0.0109 0.3407 0.387
Brugia malayi CHE-14 protein 0.0109 0.3407 0.3388
Loa Loa (eye worm) hypothetical protein 0.0294 0.97 0.9699
Echinococcus granulosus kelch ECH associated protein 1 like 0.0092 0.2822 0.2801
Brugia malayi Calcitonin receptor-like protein seb-1 0.0294 0.97 0.9699
Loa Loa (eye worm) hypothetical protein 0.0093 0.2871 0.2851
Echinococcus granulosus GPCR family 2 0.0093 0.2871 0.2851
Loa Loa (eye worm) latrophilin receptor protein 2 0.0093 0.2871 0.2851
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0093 0.2871 0.2851
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0896 0.0869
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0124 0.3923 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0896 0.0869
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0124 0.3923 0.4505
Schistosoma mansoni patched 1 0.0109 0.3407 0.3388
Trichomonas vaginalis ribonucleoside-diphosphate reductase alpha chain, putative 0.0255 0.8387 1
Brugia malayi replication factor A 73 kDa subunit 0.0034 0.0863 0.0837
Entamoeba histolytica hypothetical protein 0.0035 0.0896 1
Loa Loa (eye worm) hypothetical protein 0.0264 0.8689 0.8685
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0294 0.97 0.9699
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0896 0.0869
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0124 0.3923 0.4505
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0109 0.3407 0.3388
Toxoplasma gondii replication factor-a protein 1 (rpa1) subfamily protein 0.0016 0.0263 0.0263
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0093 0.2871 0.2851
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0264 0.8689 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0264 0.8689 0.8654
Echinococcus multilocularis Niemann Pick C1 protein 0.0109 0.3407 0.3388
Mycobacterium tuberculosis Probable ribonucleoside-diphosphate reductase (large subunit) NrdZ (ribonucleotide reductase) 0.0092 0.283 0.2132
Echinococcus multilocularis protein patched 0.0109 0.3407 0.3388
Brugia malayi hypothetical protein 0.0035 0.0896 0.0869
Entamoeba histolytica hypothetical protein 0.0035 0.0896 1
Plasmodium vivax ribonucleoside-diphosphate reductase large chain, putative 0.0303 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0294 0.97 0.9699
Echinococcus multilocularis kelch ECH associated protein 1 0.0092 0.2822 0.2801
Echinococcus granulosus ribonucleoside diphosphate reductase large 0.0303 1 1
Loa Loa (eye worm) hypothetical protein 0.0109 0.3407 0.3388
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0124 0.3923 0.4505
Echinococcus multilocularis GPCR, family 2 0.0093 0.2871 0.2851
Echinococcus multilocularis kelch ECH associated protein 1 0.0092 0.2822 0.2801
Leishmania major ribonucleoside-diphosphate reductase large chain, putative 0.0303 1 1
Schistosoma mansoni hypothetical protein 0.0035 0.0896 0.0869
Schistosoma mansoni hypothetical protein 0.0201 0.6539 0.6529
Onchocerca volvulus Putative replication factor A 73 kDa subunit 0.003 0.0742 1
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein) 0.0255 0.8387 1
Schistosoma mansoni hypothetical protein 0.0093 0.2871 0.2851
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 0.0264 0.8689 0.8685
Loa Loa (eye worm) ribonucleoside-diphosphate reductase large subunit 0.0303 1 1
Trypanosoma brucei ribonucleoside-diphosphate reductase large chain 0.0303 1 1
Echinococcus granulosus Protein patched homolog 1 0.0109 0.3407 0.3388
Brugia malayi latrophilin 2 splice variant baaae 0.0201 0.6539 0.6529
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0264 0.8689 0.8685
Echinococcus granulosus replication protein A 70 kDa DNA binding 0.0034 0.0863 0.0837
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0264 0.8689 0.8685
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0093 0.2871 0.2851
Entamoeba histolytica hypothetical protein 0.0035 0.0896 1
Loa Loa (eye worm) replication factor A 73 kDa subunit 0.0034 0.0863 0.0837
Schistosoma mansoni hypothetical protein 0.0092 0.283 0.281
Mycobacterium leprae RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN) 0.0255 0.8387 1
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0264 0.8689 0.8685
Schistosoma mansoni hypothetical protein 0.0093 0.2871 0.2851
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0109 0.3407 0.3388
Wolbachia endosymbiont of Brugia malayi ribonucleotide-diphosphate reductase subunit alpha 0.0255 0.8387 0.5
Schistosoma mansoni hypothetical protein 0.0093 0.2871 0.2851
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.0032 0.0806 0.0669
Echinococcus granulosus kelch ECH associated protein 1 like 0.0092 0.2822 0.2801
Treponema pallidum ribonucleotide-diphosphate reductase subunit alpha 0.0303 1 0.5
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.0034 0.0863 0.0739
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.0303 1 1
Echinococcus multilocularis ribonucleoside diphosphate reductase large 0.0303 1 1
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0264 0.8689 0.8654
Echinococcus granulosus sterol regulatory element binding protein 0.0109 0.3407 0.3388
Echinococcus multilocularis sterol regulatory element binding protein 0.0109 0.3407 0.3388

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.009 uM Inhibitory concentration required for the inhibition of U-46,619 induced aggregation of human platelets. ChEMBL. 9871770
IC50 (functional) = 0.009 uM Inhibitory concentration required for the inhibition of U-46,619 induced aggregation of human platelets. ChEMBL. 9871770
IC50 (binding) > 10 uM Anti-synthetase activity against TXA2 synthase in human whole blood assay ChEMBL. 9871770
IC50 (binding) > 10 uM Anti-synthetase activity against TXA2 synthase in human whole blood assay ChEMBL. 9871770
pA2 (functional) = 9.4 Inhibition of U-46,619 induced contraction of isolated rabbit saphenous vein. ChEMBL. 9871770

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 9871770

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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