Detailed information for compound 1026877

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 499.065 | Formula: C27H31ClN2O3S
  • H donors: 1 H acceptors: 2 LogP: 6.17 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCc2c(CC1)cc(c(c2)NS(=O)(=O)c1ccc(cc1)c1ccc(c(c1)C)Cl)OC(C)C
  • InChi: 1S/C27H31ClN2O3S/c1-18(2)33-27-17-23-12-14-30(4)13-11-22(23)16-26(27)29-34(31,32)24-8-5-20(6-9-24)21-7-10-25(28)19(3)15-21/h5-10,15-18,29H,11-14H2,1-4H3
  • InChiKey: ADLTVVMBMSKIQA-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
Trichomonas vaginalis thymidine kinase, putative 0.0502 0.2505 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.0116 0.0869
Leishmania major mitochondrial DNA polymerase beta 0.0292 0.1348 0.5306
Entamoeba histolytica thymidine kinase, putative 0.0502 0.2505 1
Echinococcus multilocularis survival motor neuron protein 1 0.025 0.1115 0.1089
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0292 0.1348 0.5363
Echinococcus granulosus survival motor neuron protein 1 0.025 0.1115 0.421
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0097 0.027 0.0241
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.027 0.1079
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0056 0.0042 0.0012
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0061 0.0362
Trichomonas vaginalis conserved hypothetical protein 0.0071 0.0127 0.0506
Trypanosoma cruzi thymidine kinase, putative 0.0502 0.2505 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0097 0.027 0.2279
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.027 0.1079
Echinococcus granulosus neuropeptide receptor A26 0.052 0.2608 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0097 0.027 0.1038
Schistosoma mansoni thymidine kinase 0.0317 0.1483 1
Echinococcus granulosus thymidine kinase 0.0317 0.1483 0.5638
Echinococcus multilocularis NADH ubiquinone oxidoreductase 42 kDa subunit 0.0071 0.0127 0.0097
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.003 0.0154
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.027 0.1079
Schistosoma mansoni hypothetical protein 0.0051 0.0017 0.0064
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.003 0.0121
Schistosoma mansoni hypothetical protein 0.0174 0.0695 0.4661
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0061 0.035
Echinococcus multilocularis transfer RNA-Ile 0.0317 0.1483 0.1458
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0061 0.035
Loa Loa (eye worm) hypothetical protein 0.025 0.1115 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0292 0.1348 0.5363
Loa Loa (eye worm) hypothetical protein 0.0101 0.0292 0.248
Leishmania major thymidine kinase, putative 0.0502 0.2505 1
Schistosoma mansoni hypothetical protein 0.0174 0.0695 0.4661
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0138 0.0499 0.1954
Echinococcus multilocularis thymidine kinase 0.0317 0.1483 0.1458
Trypanosoma cruzi thymidine kinase, putative 0.0502 0.2505 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0097 0.027 0.0929
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0243 0.1078 1
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.027 0.1079
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.027 0.1079
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0061 0.0119
Entamoeba histolytica serine/threonine protein kinase, putative 0.0097 0.027 0.0604
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0061 0.035
Trypanosoma brucei thymidine kinase 0.0502 0.2505 1
Echinococcus granulosus Thymidine kinase 2 mitochondrial 0.0317 0.1483 0.5638
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0061 0.0362
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0292 0.1348 0.4826
Loa Loa (eye worm) transcription factor SMAD2 0.0132 0.0466 0.4066
Loa Loa (eye worm) deoxynucleoside kinase 0.0071 0.0127 0.0967
Trichomonas vaginalis thymidine kinase, putative 0.0502 0.2505 1
Echinococcus granulosus neuropeptide s receptor 0.052 0.2608 1
Echinococcus granulosus NADH ubiquinone oxidoreductase 42 kDa subunit 0.0071 0.0127 0.0375
Brugia malayi latrophilin 2 splice variant baaae 0.0069 0.0116 0.0905
Schistosoma mansoni serine/threonine protein kinase 0.0097 0.027 0.1783
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0138 0.0499 0.1856
Brugia malayi serine/threonine-protein kinase plk-2 0.0097 0.027 0.231
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.003 0.0082
Trichomonas vaginalis conserved hypothetical protein 0.0071 0.0127 0.0506
Schistosoma mansoni survival motor neuron protein 0.0051 0.0017 0.0064
Brugia malayi hypothetical protein 0.025 0.1115 1
Trichomonas vaginalis conserved hypothetical protein 0.0071 0.0127 0.0506
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0101 0.0292 0.248
Schistosoma mansoni hypothetical protein 0.0069 0.0116 0.0738
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.0061 0.5
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0056 0.0042 0.0045
Brugia malayi Calcitonin receptor-like protein seb-1 0.0101 0.0292 0.251
Brugia malayi Deoxynucleoside kinase family protein 0.0071 0.0127 0.1002
Trichomonas vaginalis conserved hypothetical protein 0.0071 0.0127 0.0506
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0101 0.0292 0.251
Echinococcus multilocularis neuropeptide receptor A26 0.052 0.2608 0.2586
Giardia lamblia Thymidine kinase 0.0502 0.2505 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0056 0.0042 0.0233
Mycobacterium ulcerans hypothetical protein 0.0154 0.0585 1
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.027 0.1079
Trichomonas vaginalis thymidine kinase, putative 0.0502 0.2505 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.003 0.0154
Echinococcus granulosus geminin 0.0174 0.0695 0.2581
Schistosoma mansoni NADH-ubiquinone oxidoreductase 0.0071 0.0127 0.081
Trichomonas vaginalis conserved hypothetical protein 0.0071 0.0127 0.0506
Giardia lamblia Kinase, PLK 0.0097 0.027 0.0604
Echinococcus multilocularis thymidine kinase 0.0317 0.1483 0.1458
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0061 0.0031
Brugia malayi MH2 domain containing protein 0.0132 0.0466 0.4089
Echinococcus multilocularis geminin 0.0174 0.0695 0.0667
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0097 0.027 0.0932
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0056 0.0042 0.0227
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.003 0.0154
Mycobacterium tuberculosis Conserved hypothetical protein 0.0154 0.0585 0.5245
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.027 0.1079
Loa Loa (eye worm) MH2 domain-containing protein 0.0132 0.0466 0.4066
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.0061 0.0077
Echinococcus granulosus thymidine kinase 0.0317 0.1483 0.5638
Onchocerca volvulus Serine\/threonine kinase homolog 0.0097 0.027 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0097 0.027 0.1038
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0138 0.0499 0.1022
Echinococcus multilocularis neuropeptide s receptor 0.052 0.2608 0.2586
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.0061 0.0183

Activities

No activities found for this compound.

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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