Detailed information for compound 515398

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 486.37 | Formula: C23H17Cl2N3O3S
  • H donors: 2 H acceptors: 4 LogP: 6.41 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(cc1)C(=O)CSc1nnc(o1)Cc1ccccc1Nc1c(Cl)cccc1Cl
  • InChi: 1S/C23H17Cl2N3O3S/c24-17-5-3-6-18(25)22(17)26-19-7-2-1-4-15(19)12-21-27-28-23(31-21)32-13-20(30)14-8-10-16(29)11-9-14/h1-11,26,29H,12-13H2
  • InChiKey: KDWFTKOWJRXLGE-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
Echinococcus multilocularis jun protein 0.0098 0.3993 0.6151
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.2171 0.2861
Echinococcus multilocularis GPCR, family 2 0.0031 0.0786 0.0359
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0097 0.395 0.5659
Schistosoma mansoni hypothetical protein 0.0031 0.0786 0.0359
Schistosoma mansoni jun-related protein 0.008 0.3118 0.4571
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0993 0.5
Schistosoma mansoni hypothetical protein 0.0031 0.0786 0.0359
Schistosoma mansoni aryl hydrocarbon receptor 0.0048 0.1605 0.1838
Entamoeba histolytica acetyltransferase, GNAT family 0.0038 0.1156 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.0786 0.0359
Brugia malayi Latrophilin receptor protein 2 0.0031 0.0786 0.1127
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.2171 0.2861
Giardia lamblia Histone acetyltransferase GCN5 0.0038 0.1156 0.5
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0993 0.0759
Loa Loa (eye worm) hypothetical protein 0.0035 0.0993 0.1423
Onchocerca volvulus 0.0035 0.0993 0.1689
Brugia malayi Calcitonin receptor-like protein seb-1 0.0097 0.395 0.5659
Loa Loa (eye worm) acetyltransferase 0.0143 0.6123 0.8772
Brugia malayi latrophilin 2 splice variant baaae 0.0066 0.2486 0.3561
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0588 0.0842
Mycobacterium ulcerans putative regulatory protein 0.0035 0.1012 0.0154
Echinococcus granulosus histone acetyltransferase KAT2B 0.0139 0.5933 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0097 0.395 0.5659
Onchocerca volvulus 0.0035 0.0993 0.1689
Loa Loa (eye worm) hypothetical protein 0.0097 0.395 0.5659
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.2171 0.2963
Brugia malayi hypothetical protein 0.0161 0.6981 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0993 0.1423
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0143 0.6123 1
Loa Loa (eye worm) hypoxia-induced factor 1 0.0148 0.6387 0.915
Loa Loa (eye worm) hypothetical protein 0.0035 0.0993 0.1423
Brugia malayi beta-lactamase family protein 0.0035 0.0993 0.1423
Brugia malayi bHLH-PAS transcription factor 0.0035 0.1012 0.1449
Loa Loa (eye worm) hypothetical protein 0.0035 0.0993 0.1423
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.0786 0.0372
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.2171 1
Schistosoma mansoni hypothetical protein 0.0031 0.0786 0.0359
Schistosoma mansoni hypothetical protein 0.0066 0.2486 0.3429
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.2171 1
Brugia malayi hypoxia-induced factor 1 0.0148 0.6387 0.915
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0042 0.1322 1
Loa Loa (eye worm) beta-lactamase 0.0035 0.0993 0.1423
Loa Loa (eye worm) hypothetical protein 0.0031 0.0786 0.1127
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0143 0.6123 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.2171 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0042 0.1322 0.2791
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.0786 0.0372
Schistosoma mansoni hypothetical protein 0.0051 0.1749 0.2098
Loa Loa (eye worm) hypothetical protein 0.0035 0.0993 0.1423
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0042 0.1322 1
Brugia malayi beta-lactamase 0.0035 0.0993 0.1423
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0588 0.0842
Onchocerca volvulus 0.0035 0.0993 0.1689
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0993 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.2171 0.2861
Schistosoma mansoni hypothetical protein 0.0031 0.0786 0.0359
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.0786 0.1127
Brugia malayi bZIP transcription factor family protein 0.0098 0.3993 0.572
Brugia malayi intermediate filament protein 0.0027 0.0588 0.0842
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.0786 0.1127
Echinococcus multilocularis transfer RNA-Lys 0.0035 0.1012 0.0766
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.2171 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.2171 0.1308
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0993 0.0733
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0993 0.5
Loa Loa (eye worm) hypothetical protein 0.0066 0.2486 0.3561
Loa Loa (eye worm) hypothetical protein 0.0027 0.0588 0.0842
Echinococcus granulosus jun protein 0.0098 0.3993 0.6371
Loa Loa (eye worm) hypothetical protein 0.0026 0.0564 0.0809
Brugia malayi beta-lactamase family protein 0.0035 0.0993 0.1423
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0098 0.3993 0.6371
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0993 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.0993 0.1423
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0588 0.0842
Echinococcus granulosus histone acetyltransferase KAT2B 0.0042 0.1322 0.1374
Onchocerca volvulus 0.0035 0.1012 0.1765
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.0786 0.0359
Brugia malayi acetyltransferase, GNAT family protein 0.0143 0.6123 0.8772
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0993 0.0733
Loa Loa (eye worm) hypothetical protein 0.0161 0.6981 1
Schistosoma mansoni single-minded 0.0048 0.1605 0.1838
Loa Loa (eye worm) hypothetical protein 0.0035 0.0993 0.1423
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0993 0.1423
Echinococcus granulosus GPCR family 2 0.0031 0.0786 0.0372
Brugia malayi PAS domain containing protein 0.0048 0.1605 0.2299
Onchocerca volvulus 0.0077 0.299 1
Echinococcus granulosus single minded 2 0.0035 0.1012 0.0793
Trichomonas vaginalis bromodomain-containing protein, putative 0.0042 0.1322 1
Schistosoma mansoni hypothetical protein 0.008 0.3118 0.4571
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.2171 1
Mycobacterium leprae Probable lipase LipE 0.0035 0.0993 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0993 0.0733
Plasmodium falciparum histone acetyltransferase GCN5 0.0038 0.1156 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0098 0.3993 0.6151
Brugia malayi hypothetical protein 0.0077 0.299 0.4283
Loa Loa (eye worm) hypothetical protein 0.0095 0.3865 0.5537
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0042 0.1322 0.2791

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 31.55 % Antiinflammatory activity against carrageenan-induced paw edema in orally dosed Wistar rat after 1 hr relative to control ChEMBL. 18248993
Inhibition (functional) = 48.91 % Antiinflammatory activity against carrageenan-induced paw edema in orally dosed Wistar rat after 2 hrs relative to control ChEMBL. 18248993
Inhibition (functional) = 68.22 % Analgesic activity against acetic acid-induced writhing in Swiss Albino mouse at 10 mg/kg, po after 25 mins relative to control ChEMBL. 18248993
Inhibition (functional) = 68.22 % Analgesic activity against acetic acid-induced writhing in Swiss Albino mouse at 10 mg/kg, po after 25 mins relative to control ChEMBL. 18248993
Inhibition (functional) = 71.99 % Antiinflammatory activity against carrageenan-induced paw edema in orally dosed Wistar rat after 3 hrs relative to control ChEMBL. 18248993

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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