Detailed information for compound 1790134

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 514.876 | Formula: C21H18Cl3N3O2S2
  • H donors: 0 H acceptors: 2 LogP: 5.42 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc2c(c1)C(=O)C(=O)N2CCSC(=S)N1CCN(CC1)c1ccc(c(c1)Cl)Cl
  • InChi: 1S/C21H18Cl3N3O2S2/c22-13-1-4-18-15(11-13)19(28)20(29)27(18)9-10-31-21(30)26-7-5-25(6-8-26)14-2-3-16(23)17(24)12-14/h1-4,11-12H,5-10H2
  • InChiKey: ORHWNGWVRAFPII-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
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0326 0.1202
Echinococcus granulosus histone lysine methyltransferase setb 0.0035 0.0326 0.1221
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0033 0.0312 0.117
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0152 0.5
Plasmodium vivax SET domain protein, putative 0.0035 0.0326 1
Entamoeba histolytica ankyrin repeat protein 0.0004 0 0.5
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0035 0.0326 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0523 0.1959
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0523 0.1959
Loa Loa (eye worm) isocitrate dehydrogenase 0.0018 0.0152 0.0569
Schistosoma mansoni hypothetical protein 0.004 0.0378 0.1395
Entamoeba histolytica protein kinase, putative 0.0004 0 0.5
Echinococcus granulosus geminin 0.0197 0.2055 0.7704
Brugia malayi Pre-SET motif family protein 0.0242 0.2534 0.95
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0018 0.0151 0.0568
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0152 0.0152
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0255 0.2667 0.2667
Schistosoma mansoni hypothetical protein 0.0197 0.2055 0.7579
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0326 0.1202
Loa Loa (eye worm) hypothetical protein 0.0255 0.2667 1
Onchocerca volvulus 0.0035 0.0326 0.1127
Loa Loa (eye worm) hypothetical protein 0.0058 0.0574 0.215
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0018 0.0152 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0523 0.0523
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0018 0.0152 0.5
Schistosoma mansoni hypothetical protein 0.0018 0.0151 0.0558
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0035 0.0326 0.0326
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0018 0.0151 0.0568
Loa Loa (eye worm) hypothetical protein 0.0035 0.0326 0.1221
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0018 0.0152 0.056
Schistosoma mansoni hypothetical protein 0.0018 0.0151 0.0558
Onchocerca volvulus 0.0276 0.289 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0018 0.0152 0.5
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0018 0.0152 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0523 0.1928
Schistosoma mansoni serine/threonine protein kinase 0.0259 0.2711 1
Brugia malayi Latrophilin receptor protein 2 0.0018 0.0151 0.0568
Brugia malayi Protein kinase domain containing protein 0.0255 0.2667 1
Loa Loa (eye worm) TKL/MLK/LZK protein kinase 0.0255 0.2667 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0152 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.0151 0.0568
Schistosoma mansoni hypothetical protein 0.0018 0.0151 0.0558
Echinococcus multilocularis geminin 0.0197 0.2055 0.2055
Brugia malayi Pre-SET motif family protein 0.0035 0.0326 0.1221
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.0574 0.215
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0152 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0326 0.1202
Entamoeba histolytica protein kinase, putative 0.0004 0 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0152 0.0152
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.0255 0.2667 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0035 0.0326 0.1202
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.0574 0.215
Echinococcus multilocularis GPCR, family 2 0.0018 0.0151 0.0151
Echinococcus multilocularis isocitrate dehydrogenase 0.0018 0.0152 0.0152
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0018 0.0151 0.0151
Brugia malayi isocitrate dehydrogenase 0.0018 0.0152 0.0569
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0018 0.0151 0.0151
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0018 0.0151 0.0568
Echinococcus granulosus GPCR family 2 0.0018 0.0151 0.0568
Trichomonas vaginalis set domain proteins, putative 0.0276 0.289 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0523 0.1959
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0018 0.0152 0.0569
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.0378 0.1418
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0523 0.1928
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.0574 0.215
Loa Loa (eye worm) hypothetical protein 0.004 0.0378 0.1418
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0018 0.0152 0.0152
Giardia lamblia Kinase, NEK 0.0004 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0523 0.0523
Giardia lamblia Protein 21.1 0.0004 0 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0242 0.2534 0.95
Brugia malayi Isocitrate dehydrogenase 0.0018 0.0152 0.0569
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0152 0.0152
Schistosoma mansoni hypothetical protein 0.0197 0.2055 0.7579
Schistosoma mansoni hypothetical protein 0.0018 0.0151 0.0558
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0035 0.0326 0.0326
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0523 0.1928
Loa Loa (eye worm) hypothetical protein 0.0018 0.0151 0.0568
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0523 0.1959
Loa Loa (eye worm) hypothetical protein 0.0255 0.2667 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 96 % Antitubercular activity against Mycobacterium tuberculosis H37Rv MTCC 200 assessed as growth inhibition at MIC by L.J. MIC method ChEMBL. No reference
Inhibition (functional) = 98 % Antitubercular activity against Mycobacterium tuberculosis H37Rv MTCC 200 assessed as growth inhibition at 6.25 ug/ml by BACTEC MGIT method ChEMBL. No reference
MIC (functional) = 0.061 ug ml-1 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 assessed as inhibition of complete maturation into schizonts after 40 hr ChEMBL. No reference
MIC (functional) > 6.25 ug ml-1 Antitubercular activity against Mycobacterium tuberculosis H37Rv MTCC 200 assessed as growth inhibition by BACTEC MGIT method ChEMBL. No reference
MIC (functional) = 100 ug ml-1 Antitubercular activity against Mycobacterium tuberculosis H37Rv MTCC 200 assessed as growth inhibition by L.J. MIC method ChEMBL. No reference
MIC99 (functional) = 500 ug ml-1 Antimicrobial activity against Escherichia coli MTCC 443 assessed as growth inhibition by broth microdilution method ChEMBL. No reference
MIC99 (functional) > 1000 ug ml-1 Antimicrobial activity against Candida albicans MTCC 227 assessed as growth inhibition by broth microdilution method 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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