Detailed information for compound 1532945

Basic information

Technical information
  • TDR Targets ID: 1532945
  • Name: 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]- N-(pyridin-4-ylmethyl)benzamide
  • MW: 407.485 | Formula: C22H21N3O3S
  • H donors: 1 H acceptors: 4 LogP: 2.8 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cccc(c1)S(=O)(=O)N1C(C)Cc2c1cccc2)NCc1ccncc1
  • InChi: 1S/C22H21N3O3S/c1-16-13-18-5-2-3-8-21(18)25(16)29(27,28)20-7-4-6-19(14-20)22(26)24-15-17-9-11-23-12-10-17/h2-12,14,16H,13,15H2,1H3,(H,24,26)
  • InChiKey: LCXLOXWMYGQGGG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(2-methylindolin-1-yl)sulfonyl-N-(4-pyridylmethyl)benzamide
  • 3-[(2-methyl-1-indolinyl)sulfonyl]-N-(4-pyridylmethyl)benzamide
  • Oprea1_681182

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Sodium:solute symporter family protein 0.0091 0.1751 0.2112
Echinococcus multilocularis protein patched 0.0045 0.0322 0.0282
Echinococcus granulosus sodium:myo inositol cotransporter 0.0358 1 1
Onchocerca volvulus 0.0048 0.0409 0.0293
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0199 0.0195
Loa Loa (eye worm) hypothetical protein 0.0041 0.0187 0.0181
Echinococcus granulosus chromobox protein 1 0.0073 0.1176 0.1176
Onchocerca volvulus 0.0286 0.7777 1
Echinococcus granulosus chromobox protein 1 0.0073 0.1176 0.1176
Schistosoma mansoni hypothetical protein 0.0041 0.0199 0.0159
Brugia malayi Muscleblind-like protein 0.0156 0.3752 0.4581
Schistosoma mansoni hypothetical protein 0.0205 0.5258 0.5238
Schistosoma mansoni hypothetical protein 0.0043 0.0271 0.0231
Echinococcus granulosus geminin 0.0205 0.5258 0.5258
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.0322 0.0169
Schistosoma mansoni hypothetical protein 0.0043 0.027 0.023
Loa Loa (eye worm) hypothetical protein 0.0105 0.2179 0.2639
Trichomonas vaginalis set domain proteins, putative 0.0286 0.7777 0.9542
Loa Loa (eye worm) hypothetical protein 0.0091 0.1751 0.2112
Loa Loa (eye worm) hypothetical protein 0.0041 0.0199 0.0195
Schistosoma mansoni glutaminase 0.0298 0.8141 0.8134
Loa Loa (eye worm) hypothetical protein 0.0091 0.1751 0.2112
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0091 0.1751 0.1717
Schistosoma mansoni sodium/solute symporter 0.0091 0.1751 0.1717
Echinococcus multilocularis sterol regulatory element binding protein 0.0045 0.0322 0.0282
Loa Loa (eye worm) hypothetical protein 0.0156 0.3752 0.4581
Echinococcus multilocularis solute carrier family 5 0.0358 1 1
Echinococcus multilocularis muscleblind protein 1 0.0156 0.3752 0.3726
Mycobacterium ulcerans glutaminase 0.0298 0.8141 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.5258 0.5238
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0788 0.0923
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0091 0.1751 0.1751
Loa Loa (eye worm) hypothetical protein 0.006 0.0788 0.0923
Echinococcus multilocularis chromobox protein 1 0.0073 0.1176 0.114
Brugia malayi Niemann-Pick C1 protein precursor 0.0105 0.2179 0.2639
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0105 0.2179 1
Loa Loa (eye worm) glutaminase 2 0.0298 0.8141 1
Echinococcus granulosus Niemann Pick C1 protein 0.015 0.3574 0.3574
Loa Loa (eye worm) hypothetical protein 0.0045 0.0322 0.0346
Onchocerca volvulus 0.0091 0.1751 0.2061
Trichomonas vaginalis chromobox protein, putative 0.0073 0.1176 0.1244
Trichomonas vaginalis chromobox protein, putative 0.0044 0.0283 0.012
Brugia malayi glutaminase DH11.1 0.0298 0.8141 1
Schistosoma mansoni patched 1 0.0045 0.0322 0.0282
Brugia malayi hypothetical protein 0.0043 0.027 0.0283
Trichomonas vaginalis chromobox protein, putative 0.0044 0.0283 0.012
Echinococcus multilocularis protein dispatched 1 0.0051 0.0519 0.048
Schistosoma mansoni chromobox protein 0.0073 0.1176 0.114
Schistosoma mansoni inositol transporter 0.0358 1 1
Echinococcus granulosus solute carrier family 5 0.0358 1 1
Echinococcus multilocularis chromobox protein 1 0.0073 0.1176 0.114
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0788 0.0923
Echinococcus granulosus expressed conserved protein 0.0099 0.1981 0.1981
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0045 0.0322 0.0346
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.027 0.023
Trichomonas vaginalis chromobox protein, putative 0.0073 0.1176 0.1244
Echinococcus multilocularis geminin 0.0205 0.5258 0.5238
Echinococcus granulosus muscleblind protein 0.0156 0.3752 0.3752
Brugia malayi CHE-14 protein 0.0045 0.0322 0.0346
Echinococcus multilocularis expressed conserved protein 0.0099 0.1981 0.1948
Schistosoma mansoni inositol transporter 0.0358 1 1
Echinococcus multilocularis high affinity choline transporter 1 0.0091 0.1751 0.1717
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.6703 0.8224
Loa Loa (eye worm) heterochromatin protein 1 0.0073 0.1176 0.1402
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0091 0.1751 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.027 0.027
Schistosoma mansoni hypothetical protein 0.0043 0.0271 0.0231
Schistosoma mansoni hypothetical protein 0.0043 0.0271 0.0231
Plasmodium vivax SET domain protein, putative 0.0036 0.0041 0.5
Echinococcus granulosus Niemann Pick C1 protein 0.0105 0.2179 0.2179
Schistosoma mansoni high-affinity choline transporter 0.0091 0.1751 0.1717
Echinococcus multilocularis muscleblind protein 0.0156 0.3752 0.3726
Echinococcus granulosus Protein patched homolog 1 0.0045 0.0322 0.0322
Echinococcus multilocularis sodium:glucose cotransporter 2 0.0358 1 1
Loa Loa (eye worm) glutaminase 0.0298 0.8141 1
Brugia malayi Heterochromatin protein 1 0.0073 0.1176 0.1402
Brugia malayi GH02984p 0.0091 0.1751 0.2112
Echinococcus multilocularis sodium:myo inositol cotransporter 0.0358 1 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0105 0.2179 0.2146
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0041 0.0041
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0048 0.0409 0.037
Loa Loa (eye worm) hypothetical protein 0.0055 0.0636 0.0734
Echinococcus granulosus sterol regulatory element binding protein 0.0045 0.0322 0.0322
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0788 0.0923
Echinococcus granulosus high affinity choline transporter 1 0.0091 0.1751 0.1751
Brugia malayi chromobox protein homolog 3 0.0041 0.0187 0.0181
Loa Loa (eye worm) hypothetical protein 0.0156 0.3752 0.4581
Echinococcus granulosus sodium:glucose cotransporter 2 0.0358 1 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0044 0.0283 0.0126
Brugia malayi Pre-SET motif family protein 0.0251 0.6703 0.8224
Schistosoma mansoni chromobox protein 0.0073 0.1176 0.114
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0107 0.2229 0.2197
Schistosoma mansoni hypothetical protein 0.0043 0.0271 0.0231
Trichomonas vaginalis glutaminase, putative 0.0298 0.8141 1
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.027 0.023
Echinococcus multilocularis Niemann Pick C1 protein 0.015 0.3574 0.3548

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.0119 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.285 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 18.3564 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 18.3564 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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