Detailed information for compound 1616250

Basic information

Technical information
  • TDR Targets ID: 1616250
  • Name: N-[3-methyl-7-(phenylmethoxy)-1-phenylsulfony lindol-5-yl]-N-prop-2-enylmethanesulfonamide
  • MW: 510.625 | Formula: C26H26N2O5S2
  • H donors: 0 H acceptors: 4 LogP: 4.85 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: C=CCN(S(=O)(=O)C)c1cc(OCc2ccccc2)c2c(c1)c(C)cn2S(=O)(=O)c1ccccc1
  • InChi: 1S/C26H26N2O5S2/c1-4-15-27(34(3,29)30)22-16-24-20(2)18-28(35(31,32)23-13-9-6-10-14-23)26(24)25(17-22)33-19-21-11-7-5-8-12-21/h4-14,16-18H,1,15,19H2,2-3H3
  • InChiKey: MZENASMHSLROCL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-allyl-N-[3-methyl-7-(phenylmethoxy)-1-phenylsulfonyl-indol-5-yl]methanesulfonamide
  • N-allyl-N-[3-methyl-7-(phenylmethoxy)-1-phenylsulfonyl-5-indolyl]methanesulfonamide
  • N-allyl-N-[7-(benzyloxy)-3-methyl-1-phenylsulfonyl-indol-5-yl]methanesulfonamide
  • N-[3-methyl-7-(phenylmethoxy)-1-phenylsulfonyl-indol-5-yl]-N-prop-2-enyl-methanesulfonamide
  • NCI60_037176
  • AQ-776/42801086
  • NSC704204
  • ZINC00631621

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 protein kinase 0.0201 0.0808 1
Plasmodium vivax thioredoxin reductase, putative 0.0045 0.0128 1
Schistosoma mansoni tyrosine kinase 0.0197 0.0791 0.979
Brugia malayi glutathione reductase 0.0045 0.0128 0.0128
Echinococcus multilocularis neural Wiskott Aldrich syndrome protein 0.0197 0.0791 0.0866
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0103 0.038 0.8837
Entamoeba histolytica p21-activated kinase 0.0201 0.0808 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.003 1
Schistosoma mansoni protein kinase 0.0197 0.0791 0.979
Echinococcus multilocularis PAK box P21 Rho binding 0.0197 0.0791 0.0866
Trypanosoma cruzi trypanothione reductase, putative 0.0045 0.0128 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.003 0.0025
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.003 0.237
Trypanosoma brucei trypanothione reductase 0.0045 0.0128 1
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.0006 1
Entamoeba histolytica hypothetical protein 0.0197 0.0791 0.9782
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0114 0.043 1
Plasmodium falciparum thioredoxin reductase 0.0045 0.0128 1
Trichomonas vaginalis conserved hypothetical protein 0.0197 0.0791 0.979
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0103 0.038 0.8837
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0201 0.0808 0.0884
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0103 0.038 0.8837
Entamoeba histolytica protein kinase, putative 0.0201 0.0808 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.003 1
Echinococcus granulosus 3'partial|serine:threonine protein kinase PAK 2 0.0197 0.0791 0.0866
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0017 0.0006 0.1815
Trichomonas vaginalis STE family protein kinase 0.0201 0.0808 1
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0201 0.0808 0.0884
Echinococcus multilocularis thioredoxin glutathione reductase 0.0045 0.0128 0.014
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.0002 0.0035
Schistosoma mansoni hypothetical protein 0.0197 0.0791 0.979
Mycobacterium ulcerans hypothetical protein 0.0023 0.003 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.0002 0.0035
Plasmodium falciparum glutathione reductase 0.0045 0.0128 1
Toxoplasma gondii thioredoxin reductase 0.0045 0.0128 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.003 0.0707
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.003 0.237
Plasmodium falciparum acyl-CoA synthetase 0.0017 0.0006 0.043
Onchocerca volvulus 0.0023 0.003 0.5
Brugia malayi P21-Rho-binding domain containing protein 0.0197 0.0791 0.0791
Entamoeba histolytica protein kinase, putative 0.0201 0.0808 1
Brugia malayi P21-Rho-binding domain containing protein 0.0197 0.0791 0.0791
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0103 0.038 0.8837
Schistosoma mansoni wiskott-aldrich syndrome protein 0.0197 0.0791 0.979
Brugia malayi Thioredoxin reductase 0.0045 0.0128 0.0128
Schistosoma mansoni hypothetical protein 0.0197 0.0791 0.979
Mycobacterium tuberculosis Probable dehydrogenase 0.0103 0.038 0.8837
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0201 0.0808 0.0884
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.003 0.237
Schistosoma mansoni serine/threonine protein kinase 0.0197 0.0791 0.979
Brugia malayi AMP-binding enzyme family protein 0.0023 0.003 0.003
Entamoeba histolytica protein kinase, putative 0.0201 0.0808 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.003 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.003 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.0002 0.0035
Brugia malayi AMP-binding enzyme family protein 0.0023 0.003 0.003
Echinococcus granulosus PAK box P21 Rho binding 0.0197 0.0791 0.0866
Echinococcus granulosus thioredoxin glutathione reductase 0.0045 0.0128 0.014
Schistosoma mansoni protein kinase 0.0201 0.0808 1
Loa Loa (eye worm) P21-Rho-binding domain-containing protein 0.0197 0.0791 0.0786
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.003 0.0707
Echinococcus granulosus neural Wiskott Aldrich syndrome protein 0.0197 0.0791 0.0866
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0103 0.038 0.8749
Schistosoma mansoni protein kinase 0.0201 0.0808 1
Loa Loa (eye worm) thioredoxin reductase 0.0045 0.0128 0.0123
Brugia malayi WH1 domain containing protein 0.0197 0.0791 0.0791
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.003 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0006 0.0128
Plasmodium vivax glutathione reductase, putative 0.0045 0.0128 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0114 0.043 1
Echinococcus granulosus p21 activated protein kinase 1 Dpak1 0.0201 0.0808 0.0884
Mycobacterium tuberculosis Probable reductase 0.0103 0.038 0.8837
Brugia malayi AMP-binding enzyme family protein 0.0023 0.003 0.003
Loa Loa (eye worm) hypothetical protein 0.0023 0.003 0.0025
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0114 0.043 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.003 1
Trichomonas vaginalis STE family protein kinase 0.0201 0.0808 1
Trichomonas vaginalis STE family protein kinase 0.0201 0.0808 1
Trichomonas vaginalis STE family protein kinase 0.0201 0.0808 1
Brugia malayi Protein kinase domain 0.0201 0.0808 0.0808
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.0002 0.0035
Giardia lamblia Kinase, STE STE20 0.0201 0.0808 1
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0201 0.0808 0.0884
Loa Loa (eye worm) hypothetical protein 0.0197 0.0791 0.0786
Plasmodium vivax acyl-CoA synthetase, putative 0.0017 0.0006 0.043
Mycobacterium tuberculosis Probable oxidoreductase 0.0114 0.043 1
Schistosoma mansoni hypothetical protein 0.0197 0.0791 0.979
Leishmania major trypanothione reductase 0.0045 0.0128 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0045 0.0128 0.2985
Entamoeba histolytica hypothetical protein 0.0197 0.0791 0.9782
Echinococcus multilocularis PAK box P21 Rho binding 0.0201 0.0808 0.0884
Entamoeba histolytica protein kinase, putative 0.0201 0.0808 1
Trichomonas vaginalis STE family protein kinase 0.0201 0.0808 1
Echinococcus multilocularis p21 activated protein kinase 1 Dpak1 0.0201 0.0808 0.0884
Echinococcus granulosus serine:threonine protein kinase PAK 4 0.2114 0.9141 1
Loa Loa (eye worm) glutathione reductase 0.0045 0.0128 0.0123
Echinococcus multilocularis serine:threonine protein kinase PAK 4 0.2114 0.9141 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.003 0.0025
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.003 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) 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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