Detailed information for compound 1380948

Basic information

Technical information
  • TDR Targets ID: 1380948
  • Name: T5335780
  • MW: 410.918 | Formula: C18H23ClN4O3S
  • H donors: 3 H acceptors: 3 LogP: 2.94 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCNc1ccc(cc1NCC(=O)Nc1ccccc1Cl)S(=O)(=O)N(C)C
  • InChi: 1S/C18H23ClN4O3S/c1-4-20-16-10-9-13(27(25,26)23(2)3)11-17(16)21-12-18(24)22-15-8-6-5-7-14(15)19/h5-11,20-21H,4,12H2,1-3H3,(H,22,24)
  • InChiKey: JNCVAFQPLXBCAC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ZINC05636972
  • MLS000775507
  • SMR000370381

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens growth factor, augmenter of liver regeneration Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana hypothetical protein, conserved Get druggable targets OG5_127535 All targets in OG5_127535
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Babesia bovis human hepatopoietin-like protein, putative Get druggable targets OG5_127535 All targets in OG5_127535
Schistosoma japonicum FAD-linked sulfhydryl oxidase ALR, putative Get druggable targets OG5_127535 All targets in OG5_127535
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127535 All targets in OG5_127535
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Plasmodium falciparum FAD-linked sulfhydryl oxidase ERV1, putative Get druggable targets OG5_127535 All targets in OG5_127535
Brugia malayi Augmenter of liver regeneration Get druggable targets OG5_127535 All targets in OG5_127535
Candida albicans similar to S. cerevisiae ERV2 (YPR037C) endoplasmic reticulum flavin-linked sulfhydryl oxidase Get druggable targets OG5_127535 All targets in OG5_127535
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 Get druggable targets OG5_127535 All targets in OG5_127535
Toxoplasma gondii Erv1 / Alr family protein Get druggable targets OG5_127535 All targets in OG5_127535
Plasmodium berghei FAD-linked sulfhydryl oxidase ERV1, putative Get druggable targets OG5_127535 All targets in OG5_127535
Trypanosoma brucei gambiense hypothetical protein, conserved Get druggable targets OG5_127535 All targets in OG5_127535
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania infantum hypothetical protein, conserved Get druggable targets OG5_127535 All targets in OG5_127535
Neospora caninum hypothetical protein Get druggable targets OG5_127535 All targets in OG5_127535
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma congolense ERV/ALR sulfhydryl oxidase domain-containing protein Get druggable targets OG5_127535 All targets in OG5_127535
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Plasmodium knowlesi FAD-linked sulfhydryl oxidase ERV1, putative Get druggable targets OG5_127535 All targets in OG5_127535
Leishmania major hypothetical protein, conserved Get druggable targets OG5_127535 All targets in OG5_127535
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Candida albicans hypothetical protein Get druggable targets OG5_127535 All targets in OG5_127535
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hepatopoietin HPO2 Get druggable targets OG5_127535 All targets in OG5_127535
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma brucei ERV/ALR sulfhydryl oxidase domain-containing protein Get druggable targets OG5_127535 All targets in OG5_127535
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Toxoplasma gondii Erv1 / Alr family protein Get druggable targets OG5_127535 All targets in OG5_127535
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 Get druggable targets OG5_127535 All targets in OG5_127535
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus FAD linked sulfhydryl oxidase ALR Get druggable targets OG5_127535 All targets in OG5_127535
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma congolense ERV/ALR sulfhydryl oxidase domain-containing protein Get druggable targets OG5_127535 All targets in OG5_127535
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania braziliensis hypothetical protein, conserved Get druggable targets OG5_127535 All targets in OG5_127535
Leishmania donovani ERV/ALR sulfhydryl oxidase domain-containing protein Get druggable targets OG5_127535 All targets in OG5_127535
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Trypanosoma cruzi ERV/ALR sulfhydryl oxidase domain-containing protein Get druggable targets OG5_127535 All targets in OG5_127535
Candida albicans similar to S. cerevisiae ERV2 (YPR037C) endoplasmic reticulum flavin-linked sulfhydryl oxidase Get druggable targets OG5_127535 All targets in OG5_127535
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis FAD linked sulfhydryl oxidase ALR Get druggable targets OG5_127535 All targets in OG5_127535
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Theileria parva hypothetical protein, conserved Get druggable targets OG5_127535 All targets in OG5_127535
Plasmodium vivax FAD-linked sulfhydryl oxidase ERV1, putative Get druggable targets OG5_127535 All targets in OG5_127535
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.7332 0.9752
Schistosoma mansoni bromodomain containing protein 0.0076 0.7956 1
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 0.0041 0.2902 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.7509 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.7509 0.9414
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.7509 0.9414
Loa Loa (eye worm) hypothetical protein 0.0049 0.4024 0.4348
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0518 0.0559
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.4897 0.636
Schistosoma mansoni hypothetical protein 0.0025 0.0518 0.0242
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.3186 0.3975
Loa Loa (eye worm) hypothetical protein 0.0046 0.3611 0.3902
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.7509 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.4897 0.636
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.7509 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.4897 0.636
Trypanosoma cruzi ERV/ALR sulfhydryl oxidase domain-containing protein 0.0041 0.2902 0.5
Echinococcus multilocularis FAD linked sulfhydryl oxidase ALR 0.0041 0.2902 0.358
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.7509 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.4897 0.5987
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.3186 0.3975
Loa Loa (eye worm) hepatopoietin HPO2 0.0041 0.2902 0.3136
Echinococcus granulosus FAD linked sulfhydryl oxidase ALR 0.0041 0.2902 0.358
Brugia malayi Augmenter of liver regeneration 0.0041 0.2902 0.1875
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.4897 0.5292
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.7509 0.5
Trypanosoma brucei ERV/ALR sulfhydryl oxidase domain-containing protein 0.0041 0.2902 0.5
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.7509 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0851 0.0721
Loa Loa (eye worm) hypothetical protein 0.0052 0.4357 0.4709
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.4897 0.5987
Brugia malayi Bromodomain containing protein 0.0046 0.3599 0.2673
Plasmodium vivax FAD-linked sulfhydryl oxidase ERV1, putative 0.0041 0.2902 0.5
Loa Loa (eye worm) hypothetical protein 0.0085 0.9254 1
Plasmodium falciparum FAD-linked sulfhydryl oxidase ERV1, putative 0.0041 0.2902 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.7509 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.7509 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.4897 0.5987
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0851 0.0721
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0851 0.0679
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.4897 0.4159
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 0.0041 0.2902 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.4897 0.636
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.7332 0.9752

Activities

Activity type Activity value Assay description Source Reference
AC50 (binding) = 5.581 uM PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787] ChEMBL. No reference
Potency (functional) 0.0738 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) 4.1475 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) 6.3096 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 24.9271 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 39.8107 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) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] 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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