Detailed information for compound 1368358

Basic information

Technical information
  • TDR Targets ID: 1368358
  • Name: 3-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)s ulfonylamino]-N-[2-(4-methylphenyl)ethyl]prop anamide
  • MW: 443.559 | Formula: C23H29N3O4S
  • H donors: 2 H acceptors: 4 LogP: 2.28 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NCCc1ccc(cc1)C)CCNS(=O)(=O)c1ccc2c(c1)CC(N2C(=O)C)C
  • InChi: 1S/C23H29N3O4S/c1-16-4-6-19(7-5-16)10-12-24-23(28)11-13-25-31(29,30)21-8-9-22-20(15-21)14-17(2)26(22)18(3)27/h4-9,15,17,25H,10-14H2,1-3H3,(H,24,28)
  • InChiKey: WRNIEPYAXBWDLK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[(1-acetyl-2-methyl-indolin-5-yl)sulfonylamino]-N-[2-(4-methylphenyl)ethyl]propanamide
  • 3-[(1-acetyl-2-methyl-5-indolinyl)sulfonylamino]-N-[2-(4-methylphenyl)ethyl]propanamide
  • 3-[(1-acetyl-2-methyl-indolin-5-yl)sulfonylamino]-N-[2-(4-methylphenyl)ethyl]propionamide
  • 3-[(1-ethanoyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-[2-(4-methylphenyl)ethyl]propanamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
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 cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.2405 0.5527 1
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.1413 0.3206 0.3889
Brugia malayi Cytochrome P450 family protein 0.0057 0.0031 0.0038
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.1413 0.3206 0.3206
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.219 0.219
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.075 0.1654 0.0238
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.075 0.1654 0.0238
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.075 0.1654 0.0499
Plasmodium vivax cyclic nucleotide phosphodiesterase, putative 0.075 0.1654 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.2405 0.5527 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.2405 0.5527 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.3566 0.8244 0.8244
Trichomonas vaginalis conserved hypothetical protein 0.1655 0.3771 0.5693
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.075 0.1654 0.0238
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.2405 0.5527 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.2405 0.5527 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative 0.075 0.1654 0.2006
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.1742 0.3975 0.6192
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.075 0.1654 0.0499
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.2405 0.5527 1
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.4316 1 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.2405 0.5527 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.2405 0.5527 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.4316 1 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1413 0.3206 0.4307
Trichomonas vaginalis calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase, putative 0.075 0.1654 0.0499
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.075 0.1654 0.0238
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.2405 0.5527 0.5527
Plasmodium falciparum cGMP-specific phosphodiesterase 0.075 0.1654 1
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.075 0.1654 0.1654
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.2479 0.57 0.6913
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.1742 0.3975 0.5992
Mycobacterium ulcerans putative regulatory protein 0.0663 0.1451 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.1413 0.3206 0.4307
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.075 0.1654 0.0238
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.2405 0.5527 1
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.4316 1 1
Plasmodium falciparum phosphodiesterase delta, putative 0.075 0.1654 1
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.1742 0.3975 0.6192
Echinococcus granulosus high affinity cAMP specific 3'5' cyclic 0.075 0.1654 0.1654
Loa Loa (eye worm) hypothetical protein 0.4316 1 1
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.2405 0.5527 0.5527
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.2405 0.5527 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.2405 0.5527 1
Mycobacterium leprae conserved hypothetical protein 0.0663 0.1451 0.5
Loa Loa (eye worm) hypothetical protein 0.1065 0.2392 0.2368
Echinococcus multilocularis high affinity cgmp specific 3' 5' cyclic 0.075 0.1654 0.1654
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.0663 0.1451 0.5
Plasmodium falciparum phosphodiesterase gamma, putative 0.075 0.1654 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.2405 0.5527 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.2405 0.5527 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.075 0.1654 0.0238
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.075 0.1654 0.0499
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.075 0.1654 0.0238
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.075 0.1654 0.0499
Echinococcus multilocularis high affinity cAMP specific 3',5' cyclic 0.075 0.1654 0.1654
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.3566 0.8244 0.8239
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.075 0.1654 0.1654
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.2405 0.5527 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.3566 0.8244 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.2405 0.5527 1
Schistosoma mansoni camp-specific cyclic nucleotide phosphodiesterase 0.075 0.1654 0.1654
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.4316 1 1
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.2405 0.5527 0.5527
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.2405 0.5527 1
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.075 0.1654 0.1654
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.2405 0.5527 1
Loa Loa (eye worm) hypothetical protein 0.1413 0.3206 0.3185
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.075 0.1654 0.1654
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.2405 0.5527 1
Trypanosoma brucei cAMP-specific phosphodiesterase 0.2405 0.5527 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.075 0.1654 0.0238
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.2405 0.5527 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.2405 0.5527 1
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.075 0.1654 0.1654
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.075 0.1654 1
Plasmodium falciparum cGMP-specific phosphodiesterase 0.075 0.1654 1
Loa Loa (eye worm) hypothetical protein 0.075 0.1654 0.1628
Trichomonas vaginalis conserved hypothetical protein 0.2405 0.5527 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.4316 1 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.075 0.1654 0.0238
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Loa Loa (eye worm) calcium/calmodulin-stimulated cyclic nucleotide phosphodiesterase 0.075 0.1654 0.1628
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.075 0.1654 0.1654
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.075 0.1654 0.0238
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.2405 0.5527 1
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.075 0.1654 0.1654
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.2405 0.5527 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.075 0.1654 0.0238
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.075 0.1654 0.0499
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.2479 0.57 0.57
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.4316 1 1
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.075 0.1654 0.0499
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.2405 0.5527 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.2405 0.5527 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.075 0.1654 0.0238
Mycobacterium tuberculosis Two component sensor histidine kinase DosT 0.0663 0.1451 0.5
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.2405 0.5527 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.075 0.1654 0.0238
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.075 0.1654 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.075 0.1654 0.0238
Plasmodium vivax phosphodiesterase gamma, putative 0.075 0.1654 1
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.075 0.1654 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.2405 0.5527 1
Trypanosoma brucei cAMP-specific phosphodiesterase 0.2405 0.5527 1
Mycobacterium ulcerans putative regulatory protein 0.0663 0.1451 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.075 0.1654 0.0499
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.075 0.1654 0.1654
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.2405 0.5527 1
Echinococcus granulosus high affinity cgmp specific 3' 5' cyclic 0.075 0.1654 0.1654
Trichomonas vaginalis conserved hypothetical protein 0.075 0.1654 0.0499
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.0663 0.1451 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1413 0.3206 0.4307
Loa Loa (eye worm) hypothetical protein 0.1729 0.3944 0.3925
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.075 0.1654 0.0499
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.075 0.1654 0.1654
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.075 0.1654 0.0238
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.075 0.1654 0.0499
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.2479 0.57 0.57
Loa Loa (eye worm) PDE1B protein 0.075 0.1654 0.1628
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.075 0.1654 0.2006
Trichomonas vaginalis conserved hypothetical protein 0.1655 0.3771 0.5693
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.075 0.1654 0.1654
Loa Loa (eye worm) hypothetical protein 0.075 0.1654 0.1628
Toxoplasma gondii hypothetical protein 0.1655 0.3771 0.2715
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.075 0.1654 0.2006
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.2405 0.5527 1
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.075 0.1654 0.2006
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.2405 0.5527 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.075 0.1654 0.0238
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.2405 0.5527 1
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.075 0.1654 1
Trichomonas vaginalis conserved hypothetical protein 0.1655 0.3771 0.5693
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.075 0.1654 0.0238
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.3566 0.8244 0.8244
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.075 0.1654 0.1654
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.2405 0.5527 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.075 0.1654 0.0499

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.3753 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3601 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) 16.5113 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) 18.3489 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 29.9349 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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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